GENERAL INFO

Program: Orca 3.0.1 - RELEASE
Formula: C 3 H 4 O 1
Calculation type: Single point
Method: TDDFT ( B3LYP )

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 -191.88298668 Eh
Nuclear Repulsion 102.49688944 Eh
Electronic Energy -294.37987612 Eh
One Electron Energy -462.22266707 Eh
Two Electron Energy 167.84279095 Eh
Potential Energy -382.90170838 Eh
Kinetic Energy 191.01872169 Eh
Virial Ratio 2.00452450

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.49224 -3.22974 1.26250
y 0.72394 -0.44232 0.28163
z 0.00000 -0.00000 -0.00000
μ [Debye] 3.28789

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 -7.051670 0.00 0 0.0000
1 singlet -6.916987 3.66 29559 338.306 1.19E-04 0.00 0.00 3.64E-02 3.64E-02
2 singlet -6.806708 6.67 53763 186.004 3.34E-04 0.00 0.00 -4.52E-02 4.52E-02
3 singlet -6.806568 6.67 53793 185.898 4.41E-01 1.64 4.40E-03 0.00 1.64
4 singlet -6.782124 7.33 59158 169.040 4.58E-04 0.00 0.00 -5.05E-02 5.04E-02
5 singlet -6.758486 7.98 64346 155.411 4.15E-02 -1.25E-01 -4.43E-01 0.00 4.60E-01
6 singlet -6.752693 8.14 65618 152.400 2.02E-02 7.74E-02 3.08E-01 0.00 3.18E-01
7 singlet -6.750344 8.20 66133 151.212 2.33E-03 0.00 0.00 1.07E-01 1.07E-01
8 singlet -6.740597 8.46 68272 146.474 2.65E-01 -9.29E-01 -6.44E-01 0.00 1.13
9 singlet -6.731719 8.71 70221 142.410 9.91E-03 0.00 0.00 -2.15E-01 2.15E-01
10 singlet -6.727512 8.82 71144 140.561 6.52E-03 1.62E-01 6.29E-02 0.00 1.73E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.66Osc. strength : 1.19E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
14a -7.3135 15a -2.0290 97.79
14a -7.3135 16a 0.7574 1.91

2 singlet∆E (eV): 6.67Osc. strength : 3.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
12a -10.7672 15a -2.0290 1.72
14a -7.3135 15a -2.0290 1.95
14a -7.3135 16a 0.7574 95.76

3 singlet∆E (eV): 6.67Osc. strength : 4.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
11a -11.0234 15a -2.0290 1.43
13a -8.3388 15a -2.0290 82.92
13a -8.3388 16a 0.7574 5.74
14a -7.3135 17a 1.4832 3.14

4 singlet∆E (eV): 7.33Osc. strength : 4.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
12a -10.7672 15a -2.0290 97.38
14a -7.3135 16a 0.7574 1.79

5 singlet∆E (eV): 7.98Osc. strength : 4.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
11a -11.0234 15a -2.0290 8.37
13a -8.3388 16a 0.7574 10.01
14a -7.3135 17a 1.4832 72.12
14a -7.3135 18a 1.6815 7.29
14a -7.3135 19a 2.6190 1.02

6 singlet∆E (eV): 8.14Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
14a -7.3135 17a 1.4832 11.73
14a -7.3135 18a 1.6815 86.13

7 singlet∆E (eV): 8.20Osc. strength : 2.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
10a -11.7483 15a -2.0290 98.36

8 singlet∆E (eV): 8.46Osc. strength : 2.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
11a -11.0234 15a -2.0290 30.76
11a -11.0234 16a 0.7574 3.37
13a -8.3388 15a -2.0290 6.68
13a -8.3388 16a 0.7574 36.46
14a -7.3135 17a 1.4832 12.09
14a -7.3135 18a 1.6815 3.88
14a -7.3135 19a 2.6190 2.74

9 singlet∆E (eV): 8.71Osc. strength : 9.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
13a -8.3388 17a 1.4832 91.8
13a -8.3388 18a 1.6815 7.27

10 singlet∆E (eV): 8.82Osc. strength : 6.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
13a -8.3388 16a 0.7574 1.37
14a -7.3135 19a 2.6190 89.58
14a -7.3135 20a 3.1694 1.3
14a -7.3135 21a 3.5799 5.51

Final results

Total Energy -191.88298668 Eh
Nuclear Repulsion 102.49688944 Eh

Report data Creative Commons License
This HTML file Creative Commons License