GENERAL INFO

Program: Orca 3.0.1 - RELEASE
Formula: C 3 H 4 O 1
Calculation type: Single point
Method: TDDFT ( BP86 )

JOB |

Atomic coordinates

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C4 1.220527
C2 C3 1.311753
C2 H8 1.083159
C2 H7 1.082272
C3 C4 1.510096
C3 H6 1.083759
C4 H5 1.103661

Total SCF energy

Value Units
Total Energy -191.99022063 Eh
Nuclear Repulsion 102.49688944 Eh
Electronic Energy -294.48711007 Eh
One Electron Energy -462.25493860 Eh
Two Electron Energy 167.76782854 Eh
Potential Energy -383.20142250 Eh
Kinetic Energy 191.21120187 Eh
Virial Ratio 2.00407413

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.49224 -3.27720 1.21504
y 0.72394 -0.47777 0.24617
z 0.00000 0.00000 0.00000
μ [Debye] 3.15115

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 -7.055611 0.00 0 0.0000
1 singlet -6.934099 3.31 26669 374.977 5.32E-05 0.00 0.00 2.56E-02 2.56E-02
2 singlet -6.838817 5.90 47581 210.172 6.01E-04 0.00 0.00 6.44E-02 6.44E-02
3 singlet -6.820159 6.41 51676 193.517 3.36E-01 -1.45 1.20E-01 0.00 1.46
4 singlet -6.808274 6.73 54284 184.219 1.31E-04 0.00 0.00 2.82E-02 2.82E-02
5 singlet -6.790535 7.21 58177 171.890 1.82E-02 -1.84E-01 -2.63E-01 0.00 3.21E-01
6 singlet -6.783557 7.40 59709 167.482 5.34E-02 2.16E-01 4.98E-01 0.00 5.42E-01
7 singlet -6.773757 7.67 61859 161.658 1.68E-03 0.00 0.00 -9.45E-02 9.45E-02
8 singlet -6.765906 7.88 63583 157.277 2.15E-01 9.56E-01 4.48E-01 0.00 1.05
9 singlet -6.749585 8.33 67165 148.889 1.84E-02 -1.45E-01 -2.63E-01 0.00 3.00E-01
10 singlet -6.735699 8.71 70212 142.427 8.79E-03 0.00 0.00 -2.03E-01 2.03E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.31Osc. strength : 5.32E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
14a -6.1147 15a -3.0102 99.85

2 singlet∆E (eV): 5.90Osc. strength : 6.01E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
14a -6.1147 16a -0.2925 99.39

3 singlet∆E (eV): 6.41Osc. strength : 3.36E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
11a -10.0453 15a -3.0102 3.51
13a -7.6404 15a -3.0102 73.58
13a -7.6404 16a -0.2925 9.57
14a -6.1147 17a 1.0441 5.71
14a -6.1147 18a 1.2330 1.55
14a -6.1147 20a 2.7198 1.63

4 singlet∆E (eV): 6.73Osc. strength : 1.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
12a -9.6045 15a -3.0102 98.92

5 singlet∆E (eV): 7.21Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
11a -10.0453 15a -3.0102 3.83
13a -7.6404 15a -3.0102 1.15
13a -7.6404 16a -0.2925 3.11
14a -6.1147 17a 1.0441 87.13
14a -6.1147 18a 1.2330 3.95

6 singlet∆E (eV): 7.40Osc. strength : 5.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
11a -10.0453 15a -3.0102 3.58
13a -7.6404 16a -0.2925 4.8
14a -6.1147 17a 1.0441 1.22
14a -6.1147 18a 1.2330 89.66

7 singlet∆E (eV): 7.67Osc. strength : 1.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
10a -10.4080 15a -3.0102 97.9

8 singlet∆E (eV): 7.88Osc. strength : 2.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
11a -10.0453 15a -3.0102 35.43
11a -10.0453 16a -0.2925 9.49
13a -7.6404 15a -3.0102 9.81
13a -7.6404 16a -0.2925 25.17
14a -6.1147 17a 1.0441 4.33
14a -6.1147 18a 1.2330 3.74
14a -6.1147 19a 2.1745 5.97
14a -6.1147 20a 2.7198 2.81

9 singlet∆E (eV): 8.33Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
11a -10.0453 15a -3.0102 1.56
11a -10.0453 16a -0.2925 1.54
14a -6.1147 19a 2.1745 92.24
14a -6.1147 21a 3.1217 1.3

10 singlet∆E (eV): 8.71Osc. strength : 8.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
9a -11.8375 15a -3.0102 1.26
13a -7.6404 17a 1.0441 98.22

Final results

Total Energy -191.99022063 Eh
Nuclear Repulsion 102.49688944 Eh

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