GENERAL INFO

Program: Orca 3.0.1 - RELEASE
Formula: H 2 O 1
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 H2 0.960117
O1 H3 0.960117

Total SCF energy

Value Units
Total Energy -76.37731755 Eh
Nuclear Repulsion 9.16714798 Eh
Electronic Energy -85.54446553 Eh
One Electron Energy -123.05079872 Eh
Two Electron Energy 37.50633319 Eh
Potential Energy -152.49430222 Eh
Kinetic Energy 76.11698466 Eh
Virial Ratio 2.00342017

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00000 0.00000 0.00000
y 0.00000 0.00000 0.00000
z 0.97886 -0.16281 0.81605
μ [Debye] 2.07422

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -2.806854 0.00 0 0.0000
1 singlet -2.519935 7.81 62971 158.804 3.42E-02 0.00 -4.22E-01 0.00 4.22E-01
2 singlet -2.451664 9.67 77955 128.280 0.00 0.00 0.00 0.00 9.53E-07
3 singlet -2.434470 10.13 81729 122.357 1.10E-01 0.00 0.00 -6.68E-01 6.68E-01
4 singlet -2.363630 12.06 97276 102.801 6.50E-02 -4.69E-01 0.00 0.00 4.69E-01
5 singlet -2.295366 13.92 112258 89.081 2.56E-01 -8.66E-01 0.00 0.00 8.66E-01
6 singlet -2.209215 16.26 131166 76.240 1.06E-01 0.00 0.00 -5.17E-01 5.17E-01
7 singlet -2.199177 16.54 133369 74.981 0.00 0.00 0.00 0.00 9.53E-07
8 singlet -2.138219 18.19 146748 68.145 5.17E-04 0.00 -3.40E-02 0.00 3.40E-02
9 singlet -2.117312 18.76 151337 66.079 1.19E-01 0.00 -5.09E-01 0.00 5.09E-01
10 singlet -2.098840 19.27 155391 64.355 1.71E-02 0.00 0.00 1.90E-01 1.90E-01
11 singlet -2.088715 19.54 157613 63.447 2.15E-01 -6.71E-01 0.00 0.00 6.71E-01
12 singlet -2.056483 20.42 164687 60.722 4.65E-05 0.00 9.65E-03 0.00 9.48E-03
13 singlet -2.053972 20.49 165238 60.519 3.24E-03 0.00 0.00 8.03E-02 8.03E-02
14 singlet -1.990104 22.22 179255 55.787 0.00 0.00 0.00 0.00 9.53E-07
15 singlet -1.959845 23.05 185896 53.794 1.40E-01 0.00 0.00 4.98E-01 4.98E-01
16 singlet -1.944743 23.46 189211 52.852 3.46E-01 0.00 -7.76E-01 0.00 7.76E-01
17 singlet -1.915202 24.26 195694 51.101 0.00 0.00 0.00 0.00 9.53E-07
18 singlet -1.913413 24.31 196087 50.998 9.75E-03 1.28E-01 0.00 0.00 1.28E-01
19 singlet -1.910024 24.40 196831 50.806 6.84E-02 -3.38E-01 0.00 0.00 3.38E-01
20 singlet -1.908436 24.45 197180 50.716 1.34E-01 0.00 0.00 -4.73E-01 4.73E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 7.81Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
4a -8.8853 5a 0.8671 99.77

2 singlet∆E (eV): 9.67Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
4a -8.8853 6a 2.8807 99.34

3 singlet∆E (eV): 10.13Osc. strength : 1.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
3a -10.9745 5a 0.8671 98.61

4 singlet∆E (eV): 12.06Osc. strength : 6.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
3a -10.9745 6a 2.8807 98.96

5 singlet∆E (eV): 13.92Osc. strength : 2.56E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
2a -14.8411 5a 0.8671 98.84

6 singlet∆E (eV): 16.26Osc. strength : 1.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
2a -14.8411 6a 2.8807 87.7
3a -10.9745 10a 12.4061 1.8
4a -8.8853 9a 12.1233 9.84

7 singlet∆E (eV): 16.54Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
4a -8.8853 7a 10.1912 99.57

8 singlet∆E (eV): 18.19Osc. strength : 5.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
4a -8.8853 8a 11.6150 63.4
4a -8.8853 10a 12.4061 36.25

9 singlet∆E (eV): 18.76Osc. strength : 1.19E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
4a -8.8853 8a 11.6150 35.54
4a -8.8853 10a 12.4061 63.28

10 singlet∆E (eV): 19.27Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
2a -14.8411 6a 2.8807 2.68
3a -10.9745 8a 11.6150 14.83
3a -10.9745 10a 12.4061 22.22
4a -8.8853 9a 12.1233 59.05

11 singlet∆E (eV): 19.54Osc. strength : 2.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
2a -14.8411 8a 11.6150 1.96
2a -14.8411 10a 12.4061 1.43
3a -10.9745 7a 10.1912 95.28

12 singlet∆E (eV): 20.42Osc. strength : 4.65E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
3a -10.9745 9a 12.1233 99.12

13 singlet∆E (eV): 20.49Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
3a -10.9745 8a 11.6150 74.26
3a -10.9745 10a 12.4061 23.2
4a -8.8853 9a 12.1233 1.75

14 singlet∆E (eV): 22.22Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
4a -8.8853 11a 16.1031 99.55

15 singlet∆E (eV): 23.05Osc. strength : 1.40E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
1a -28.2698 5a 0.8671 3.04
2a -14.8411 6a 2.8807 2.65
2a -14.8411 7a 10.1912 52.72
2a -14.8411 11a 16.1031 3.62
3a -10.9745 8a 11.6150 6.37
3a -10.9745 10a 12.4061 20.03
3a -10.9745 12a 16.7330 1.72
4a -8.8853 9a 12.1233 9.27

16 singlet∆E (eV): 23.46Osc. strength : 3.46E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
4a -8.8853 12a 16.7330 99.68

17 singlet∆E (eV): 24.26Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
2a -14.8411 9a 12.1233 99.88

18 singlet∆E (eV): 24.31Osc. strength : 9.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
2a -14.8411 8a 11.6150 33.34
2a -14.8411 10a 12.4061 46.89
3a -10.9745 11a 16.1031 19.54

19 singlet∆E (eV): 24.40Osc. strength : 6.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
2a -14.8411 8a 11.6150 19.66
2a -14.8411 10a 12.4061 3.65
3a -10.9745 11a 16.1031 76.24

20 singlet∆E (eV): 24.45Osc. strength : 1.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
1a -28.2698 5a 0.8671 6.93
2a -14.8411 6a 2.8807 2.75
2a -14.8411 7a 10.1912 42.93
2a -14.8411 11a 16.1031 14.21
3a -10.9745 8a 11.6150 2.18
3a -10.9745 10a 12.4061 20.42
4a -8.8853 9a 12.1233 8.1

TRIPLET

1 triplet∆E (eV): 7.21Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
4a -8.8853 5a 0.8671 98.98

2 triplet∆E (eV): 9.26Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
3a -10.9745 5a 0.8671 98.43

3 triplet∆E (eV): 9.27Osc. strength : 1.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
4a -8.8853 6a 2.8807 98.32

4 triplet∆E (eV): 11.15Osc. strength : 6.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
2a -14.8411 5a 0.8671 3.82
3a -10.9745 6a 2.8807 93.42
3a -10.9745 7a 10.1912 1.65

5 triplet∆E (eV): 12.93Osc. strength : 2.56E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
2a -14.8411 5a 0.8671 94.13
3a -10.9745 6a 2.8807 4.21

6 triplet∆E (eV): 14.59Osc. strength : 1.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
2a -14.8411 6a 2.8807 93.98
2a -14.8411 7a 10.1912 1.98
2a -14.8411 11a 16.1031 1.41
4a -8.8853 9a 12.1233 1.09

7 triplet∆E (eV): 16.25Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
4a -8.8853 7a 10.1912 98.81

8 triplet∆E (eV): 16.83Osc. strength : 5.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
2a -14.8411 6a 2.8807 1.41
3a -10.9745 10a 12.4061 1.41
4a -8.8853 9a 12.1233 95.67

9 triplet∆E (eV): 17.55Osc. strength : 1.19E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
3a -10.9745 9a 12.1233 2.01
4a -8.8853 8a 11.6150 93.79
4a -8.8853 10a 12.4061 4.01

10 triplet∆E (eV): 17.70Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
3a -10.9745 9a 12.1233 2.43
4a -8.8853 8a 11.6150 4.8
4a -8.8853 10a 12.4061 91.92

11 triplet∆E (eV): 17.94Osc. strength : 2.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
3a -10.9745 6a 2.8807 1.64
3a -10.9745 7a 10.1912 96.96

12 triplet∆E (eV): 19.08Osc. strength : 4.65E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
3a -10.9745 8a 11.6150 36.79
3a -10.9745 10a 12.4061 59.44
4a -8.8853 9a 12.1233 2.7

13 triplet∆E (eV): 19.71Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
2a -14.8411 6a 2.8807 1.05
2a -14.8411 7a 10.1912 5.62
3a -10.9745 8a 11.6150 58.5
3a -10.9745 10a 12.4061 33.29

14 triplet∆E (eV): 19.91Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
3a -10.9745 9a 12.1233 95.08
4a -8.8853 8a 11.6150 1.12
4a -8.8853 10a 12.4061 3.39

15 triplet∆E (eV): 21.68Osc. strength : 1.40E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
2a -14.8411 6a 2.8807 1.76
2a -14.8411 7a 10.1912 90.42
3a -10.9745 8a 11.6150 3.18
3a -10.9745 10a 12.4061 3.62

16 triplet∆E (eV): 21.69Osc. strength : 3.46E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
2a -14.8411 9a 12.1233 2.82
4a -8.8853 11a 16.1031 96.08

17 triplet∆E (eV): 22.25Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
4a -8.8853 12a 16.7330 98.99

18 triplet∆E (eV): 22.86Osc. strength : 9.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
2a -14.8411 5a 0.8671 1.24
2a -14.8411 8a 11.6150 53.85
2a -14.8411 10a 12.4061 35.48
3a -10.9745 11a 16.1031 7.34

19 triplet∆E (eV): 23.55Osc. strength : 6.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
2a -14.8411 8a 11.6150 33.86
2a -14.8411 10a 12.4061 15
3a -10.9745 11a 16.1031 50.24

20 triplet∆E (eV): 23.93Osc. strength : 1.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
2a -14.8411 9a 12.1233 97.06
4a -8.8853 11a 16.1031 2.88

Final results

Total Energy -76.37731755 Eh
Nuclear Repulsion 9.16714798 Eh

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