GENERAL INFO

Program: Orca 3.0.1 - RELEASE
Formula: C 9 H 10 N 2
Calculation type: Single point
Method: TDHF

JOB |

Atomic coordinates

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 C8 1.176089
C2 N13 1.600000
C2 C3 1.428548
C2 C5 1.428548
C3 C4 1.394697
C3 H10 1.098962
C4 C7 1.417335
C4 H9 1.101529
C5 C6 1.394697
C5 H12 1.098962
C6 C7 1.417335
C6 H11 1.101529
C7 C8 1.431781
N13 C14 1.470000
N13 C18 1.470000
C14 H17 1.070000
C14 H15 1.070000
C14 H16 1.070000
C18 H19 1.070000
C18 H20 1.069999
C18 H21 1.069999

Total SCF energy

Value Units
Total Energy -455.64109891 Eh
Nuclear Repulsion 538.86849110 Eh
Electronic Energy -994.50959001 Eh
One Electron Energy -1684.20123853 Eh
Two Electron Energy 689.69164851 Eh
Potential Energy -910.13563306 Eh
Kinetic Energy 454.49453415 Eh
Virial Ratio 2.00252273

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.44318 -2.97607 0.46710
y -0.00000 0.00021 0.00020
z 16.71675 -14.47292 2.24383
μ [Debye] 5.82564

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 -16.744739 0.00 0 0.0000
1 -16.539935 5.57 44949 222.475 3.01E-01 9.23E-02 -5.99E-04 1.48 1.48
2 -16.534150 5.73 46219 216.364 1.62E-04 -1.10E-04 -3.40E-02 2.70E-04 3.40E-02
3 -16.501278 6.62 53433 187.151 1.08E-05 -2.00E-05 8.18E-03 4.00E-05 8.36E-03
4 -16.488684 6.97 56197 177.946 1.56E-05 9.00E-05 -9.56E-03 3.80E-04 9.48E-03
5 -16.479319 7.22 58253 171.667 2.86E-01 -5.45E-03 -3.08E-03 -1.27 1.27
6 -16.468270 7.52 60678 164.806 6.72E-01 1.54E-02 -1.90 1.78E-01 1.90
7 -16.467798 7.54 60781 164.526 8.62E-01 1.85E-01 1.59E-01 2.14 2.16
8 -16.447816 8.08 65167 153.454 4.18E-03 1.04E-01 -2.47E-03 1.01E-01 1.45E-01
9 -16.437240 8.37 67488 148.176 3.37E-01 3.13E-01 4.38E-03 -1.24 1.28
10 -16.435809 8.41 67802 147.489 2.85E-01 2.81E-01 1.29E-04 1.14 1.17
11 -16.431082 8.53 68840 145.267 3.80E-04 2.70E-04 4.26E-02 -1.60E-03 4.26E-02
12 -16.422503 8.77 70722 141.399 1.41E-02 2.44E-01 6.89E-04 -7.78E-02 2.56E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

1 ∆E (eV): 5.57Osc. strength : 3.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
34a -12.9453 51a 6.2916 1.25
35a -12.4572 47a 5.3616 1.15
36a -11.1357 39a 1.9256 1.76
37a -9.9731 40a 2.6377 16.29
38a -9.0499 39a 1.9256 73.1

2 ∆E (eV): 5.73Osc. strength : 1.62E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
34a -12.9453 40a 2.6377 1.23
36a -11.1357 40a 2.6377 1.18
37a -9.9731 39a 1.9256 47.28
38a -9.0499 40a 2.6377 47.79

3 ∆E (eV): 6.62Osc. strength : 1.08E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
30a -14.8862 47a 5.3616 1.28
34a -12.9453 45a 4.7794 7.95
34a -12.9453 47a 5.3616 11.63
34a -12.9453 50a 6.0419 3.54
35a -12.4572 39a 1.9256 20.42
35a -12.4572 51a 6.2916 7.6
35a -12.4572 52a 6.6643 1.32
36a -11.1357 45a 4.7794 3.55
36a -11.1357 47a 5.3616 4.92
36a -11.1357 50a 6.0419 1.37

4 ∆E (eV): 6.97Osc. strength : 1.56E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
34a -12.9453 45a 4.7794 3.62
34a -12.9453 47a 5.3616 5.21
34a -12.9453 50a 6.0419 1.57
35a -12.4572 39a 1.9256 42.85
35a -12.4572 51a 6.2916 13.5
35a -12.4572 52a 6.6643 2.32
36a -11.1357 45a 4.7794 1.9
36a -11.1357 47a 5.3616 2.57
38a -9.0499 45a 4.7794 6.09
38a -9.0499 47a 5.3616 7.39

5 ∆E (eV): 7.22Osc. strength : 2.86E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
30a -14.8862 51a 6.2916 1.04
34a -12.9453 39a 1.9256 14.78
34a -12.9453 51a 6.2916 3.42
35a -12.4572 45a 4.7794 7.98
35a -12.4572 47a 5.3616 10.73
35a -12.4572 50a 6.0419 3.15
36a -11.1357 39a 1.9256 5.43
36a -11.1357 51a 6.2916 1.43
37a -9.9731 40a 2.6377 32
38a -9.0499 39a 1.9256 1.03

6 ∆E (eV): 7.52Osc. strength : 6.72E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -9.9731 39a 1.9256 46.72
38a -9.0499 40a 2.6377 46.2

7 ∆E (eV): 7.54Osc. strength : 8.62E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
34a -12.9453 39a 1.9256 1.52
34a -12.9453 51a 6.2916 1.01
35a -12.4572 45a 4.7794 1.94
35a -12.4572 47a 5.3616 3.3
35a -12.4572 50a 6.0419 1.02
36a -11.1357 39a 1.9256 28.59
37a -9.9731 40a 2.6377 33
38a -9.0499 39a 1.9256 16.36
38a -9.0499 51a 6.2916 1.44

8 ∆E (eV): 8.08Osc. strength : 4.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -11.1357 44a 4.6737 1.83
36a -11.1357 46a 4.9569 1.45
37a -9.9731 43a 4.2239 1.03
38a -9.0499 41a 3.4801 47.48
38a -9.0499 42a 4.0237 27.94
38a -9.0499 46a 4.9569 2.49
38a -9.0499 57a 7.7999 1.26
38a -9.0499 60a 8.5362 2.04
38a -9.0499 61a 9.0027 2.92

9 ∆E (eV): 8.37Osc. strength : 3.37E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
30a -14.8862 39a 1.9256 1
34a -12.9453 39a 1.9256 6.06
35a -12.4572 45a 4.7794 1.54
35a -12.4572 47a 5.3616 2.58
36a -11.1357 39a 1.9256 12.81
36a -11.1357 42a 4.0237 4.86
36a -11.1357 46a 4.9569 1.86
36a -11.1357 49a 5.7410 3.35
37a -9.9731 40a 2.6377 6.63
38a -9.0499 39a 1.9256 1.74

10 ∆E (eV): 8.41Osc. strength : 2.85E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
30a -14.8862 39a 1.9256 1.03
34a -12.9453 39a 1.9256 7.14
35a -12.4572 45a 4.7794 1.4
35a -12.4572 47a 5.3616 2.27
36a -11.1357 39a 1.9256 34.88
36a -11.1357 42a 4.0237 2.75
36a -11.1357 46a 4.9569 1.78
36a -11.1357 51a 6.2916 2.72
37a -9.9731 40a 2.6377 4.66
38a -9.0499 41a 3.4801 8.9

11 ∆E (eV): 8.53Osc. strength : 3.80E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
30a -14.8862 43a 4.2239 1.18
34a -12.9453 43a 4.2239 1.39
37a -9.9731 41a 3.4801 55.77
37a -9.9731 42a 4.0237 21.59
37a -9.9731 44a 4.6737 2.35
37a -9.9731 49a 5.7410 1.16
37a -9.9731 52a 6.6643 1.28
38a -9.0499 43a 4.2239 6.45

12 ∆E (eV): 8.77Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
34a -12.9453 41a 3.4801 1.52
34a -12.9453 42a 4.0237 1.92
36a -11.1357 41a 3.4801 9.83
36a -11.1357 42a 4.0237 1.5
37a -9.9731 43a 4.2239 10.37
37a -9.9731 45a 4.7794 2.39
38a -9.0499 41a 3.4801 6.86
38a -9.0499 42a 4.0237 27.08
38a -9.0499 44a 4.6737 24.65
38a -9.0499 46a 4.9569 1.36

Final results

Total Energy -455.64109891 Eh
Nuclear Repulsion 538.8684911 Eh

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