GENERAL INFO

Title: Cyclazine_D3h_PBE-DH-INVEST
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494679
Program: Orca 6.1.0 - RELEASE
Author: Maiz Pastor, Pablo
Formula: C12H9N
Calculation type: Single point
Method: TDDFT ( PBE )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 C4 1.408720
N1 C3 1.408720
N1 C2 1.408720
C2 C13 1.411120
C2 C5 1.411120
C3 C6 1.411120
C3 C11 1.411120
C4 C7 1.411120
C4 C12 1.411120
C5 C8 1.384967
C5 H14 1.080290
C6 C9 1.384967
C6 H15 1.080290
C7 C10 1.384966
C7 H16 1.080290
C8 H17 1.083300
C8 C11 1.384966
C9 C12 1.384967
C9 H18 1.083300
C10 H19 1.083300
C10 C13 1.384967
C11 H20 1.080290
C12 H21 1.080290
C13 H22 1.080290

Total SCF energy

Value Units
Total Energy -515.25290125236484 Eh
Nuclear Repulsion 721.23115163662987 Eh
Electronic Energy -1236.48411994859248 Eh
One Electron Energy -2125.95615459072815 Eh
Two Electron Energy 889.47203464213567 Eh
Potential Energy -1028.97040741638239 Eh
Kinetic Energy 513.71750616401766 Eh
Virial Ratio 2.00298879261447

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2

NUC ELEC TOTAL
x 0.000000000 0.000097614 0.000097614
y -0.000000000 -0.000000389 -0.000000389
z 0.000000000 0.000000097 0.000000097
μ [Debye] 0.000248118

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 -18.935464 0.00 0 0.0000
1 0-1A -> 1-1A singlet -18.892593 1.17 9409 1062.824 0.00 0.00 6.00E-05 0.00 9.53E-07
2 0-1A -> 1-3A singlet -18.888998 1.26 10198 980.595 0.00 0.00 0.00 0.00 9.53E-07
3 0-1A -> 2-3A singlet -18.850892 2.30 18561 538.764 0.00 0.00 0.00 0.00 9.53E-07
4 0-1A -> 3-3A singlet -18.850886 2.30 18562 538.727 0.00 0.00 0.00 0.00 9.53E-07
5 0-1A -> 3-1A singlet -18.817819 3.20 25820 387.303 3.19E-01 -2.01 8.00E-03 0.00 2.01
6 0-1A -> 4-1A singlet -18.817816 3.20 25820 387.294 3.19E-01 -8.00E-03 -2.01 0.00 2.01
7 0-1A -> 4-3A singlet -18.813530 3.32 26761 373.680 0.00 0.00 0.00 0.00 9.53E-07
8 0-1A -> 2-1A singlet -18.812955 3.33 26887 371.926 0.00 0.00 0.00 0.00 9.53E-07
9 0-1A -> 5-3A singlet -18.796230 3.79 30558 327.249 0.00 0.00 0.00 0.00 9.53E-07
10 0-1A -> 6-3A singlet -18.796230 3.79 30558 327.248 0.00 0.00 0.00 0.00 9.53E-07
11 0-1A -> 5-1A -18.795777 3.80 30657 326.188 1.00E-09 0.00 0.00 6.99E-05 9.53E-07
12 0-1A -> 6-1A -18.795776 3.80 30658 326.186 0.00 0.00 0.00 0.00 9.53E-07
13 0-1A -> 7-3A -18.778708 4.27 34404 290.669 0.00 0.00 0.00 0.00 9.53E-07
14 0-1A -> 8-3A -18.778704 4.27 34405 290.662 0.00 0.00 0.00 0.00 9.53E-07
15 0-1A -> 7-1A -18.778232 4.28 34508 289.789 0.00 0.00 0.00 -6.99E-05 9.53E-07
16 0-1A -> 8-1A -18.778228 4.28 34509 289.782 0.00 0.00 0.00 1.00E-05 9.53E-07
17 0-1A -> 9-3A -18.775770 4.35 35049 285.320 0.00 0.00 0.00 0.00 9.53E-07
18 0-1A -> 9-1A -18.775012 4.37 35215 283.973 0.00 0.00 0.00 0.00 9.53E-07
19 0-1A -> 10-3A -18.764263 4.66 37574 266.144 0.00 0.00 0.00 0.00 9.53E-07
20 0-1A -> 10-1A -18.763631 4.68 37713 265.166 0.00 0.00 0.00 0.00 9.53E-07

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 1.17Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.3537 44a 0.6351 96.75

2 singlet∆E (eV): 3.33Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.3537 45a 0.7488 86.07
43a -5.3537 50a 1.6408 2.69
43a -5.3537 56a 3.6
43a -5.3537 67a 5.34

3 singlet∆E (eV): 3.20Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.3537 52a 1.7745 93.43
43a -5.3537 61a 1.04

4 singlet∆E (eV): 3.20Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.3537 53a 1.7746 93.43
43a -5.3537 60a 1.04

5 singlet∆E (eV): 3.80Osc. strength : 3.19E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
42a -9.3514 45a 0.7488 1.03
43a -5.3537 46a 0.8812 87.83
43a -5.3537 48a 1.2421 2.88
43a -5.3537 58a 2.33
43a -5.3537 66a 1.6

6 singlet∆E (eV): 3.80Osc. strength : 3.19E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
41a -9.3514 45a 0.7488 1.03
43a -5.3537 47a 0.8812 87.83
43a -5.3537 49a 1.2422 2.88
43a -5.3537 59a 2.33
43a -5.3537 65a 1.6

7 singlet∆E (eV): 4.28Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.3537 46a 0.8812 2.9
43a -5.3537 48a 1.2421 90.16
43a -5.3537 68a 3.26

8 singlet∆E (eV): 4.28Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.3537 47a 0.8812 2.9
43a -5.3537 49a 1.2422 90.16
43a -5.3537 69a 3.26

9 singlet∆E (eV): 4.37Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.3537 45a 0.7488 6.74
43a -5.3537 50a 1.6408 18.92
43a -5.3537 56a 68.95
43a -5.3537 92a 1.23

10 singlet∆E (eV): 4.68Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.3537 57a 96.57

TRIPLET

11 triplet∆E (eV): 1.26Osc. strength : 1.00E-09

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.3537 44a 0.6351 95.55

12 triplet∆E (eV): 2.30Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
42a -9.3514 44a 0.6351 2.31
43a -5.3537 52a 1.7745 83.11
43a -5.3537 61a 9.53

13 triplet∆E (eV): 2.30Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
41a -9.3514 44a 0.6351 2.31
43a -5.3537 53a 1.7746 83.1
43a -5.3537 60a 9.53

14 triplet∆E (eV): 3.32Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.3537 45a 0.7488 84.42
43a -5.3537 50a 1.6408 2.87
43a -5.3537 56a 4
43a -5.3537 67a 5.95

15 triplet∆E (eV): 3.79Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
42a -9.3514 45a 0.7488 1.15
43a -5.3537 46a 0.8812 86.19
43a -5.3537 48a 1.2421 3.26
43a -5.3537 58a 2.68
43a -5.3537 66a 1.73

16 triplet∆E (eV): 3.79Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
41a -9.3514 45a 0.7488 1.15
43a -5.3537 47a 0.8812 86.19
43a -5.3537 49a 1.2422 3.26
43a -5.3537 59a 2.68
43a -5.3537 65a 1.73

17 triplet∆E (eV): 4.27Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.3537 46a 0.8812 3.31
43a -5.3537 48a 1.2421 88.72
43a -5.3537 68a 3.65

18 triplet∆E (eV): 4.27Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.3537 47a 0.8812 3.31
43a -5.3537 49a 1.2422 88.72
43a -5.3537 69a 3.66

19 triplet∆E (eV): 4.35Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.3537 45a 0.7488 7.19
43a -5.3537 50a 1.6408 14.46
43a -5.3537 56a 72.18
43a -5.3537 92a 1.55

20 triplet∆E (eV): 4.66Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.3537 57a 96.21

Final results

Total Energy -515.25290125 Eh
Final Single Point Energy -515.21003087 Eh
Nuclear Repulsion 721.23115164 Eh

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