GENERAL INFO

Title: Cyclazine_C3h_SOS1-PBE-DH-INVEST
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494692
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 C2 1.410060
N1 C3 1.410060
N1 C4 1.410060
C2 C5 1.431750
C2 C13 1.389860
C3 C6 1.431750
C3 C11 1.389860
C4 C12 1.389860
C4 C7 1.431749
C5 H14 1.080890
C5 C8 1.367932
C6 C9 1.367932
C6 H15 1.080890
C7 C10 1.367933
C7 H16 1.080891
C8 H17 1.083129
C8 C11 1.405550
C9 C12 1.405550
C9 H18 1.083129
C10 H19 1.083128
C10 C13 1.405551
C11 H20 1.079920
C12 H21 1.079921
C13 H22 1.079920

Total SCF energy

Value Units
Total Energy -515.25302107340781 Eh
Nuclear Repulsion 720.88742912830128 Eh
Electronic Energy -1236.14051076992587 Eh
One Electron Energy -2125.33567916766833 Eh
Two Electron Energy 889.19516839774246 Eh
Potential Energy -1028.96868426842730 Eh
Kinetic Energy 513.71566319501949 Eh
Virial Ratio 2.00299262410810

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2

NUC ELEC TOTAL
x -0.000000000 0.000087417 0.000087417
y -0.000000000 -0.000004189 -0.000004189
z 0.000000000 0.000000000 0.000000000
μ [Debye] 0.000222451

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 -18.935468 0.00 0 0.0000
1 0-1A -> 1-1A singlet -18.884436 1.39 11200 892.851 0.00 -1.00E-05 -6.00E-05 0.00 9.53E-07
2 0-1A -> 1-3A singlet -18.881357 1.47 11876 842.051 0.00 0.00 0.00 0.00 9.53E-07
3 0-1A -> 2-3A singlet -18.845606 2.45 19722 507.043 0.00 0.00 0.00 0.00 9.53E-07
4 0-1A -> 3-3A singlet -18.845600 2.45 19724 507.007 0.00 0.00 0.00 0.00 9.53E-07
5 0-1A -> 3-1A singlet -18.810616 3.40 27402 364.945 3.22E-01 -1.95 -2.03E-01 0.00 1.96
6 0-1A -> 4-1A singlet -18.810613 3.40 27402 364.936 3.22E-01 -2.03E-01 1.95 0.00 1.96
7 0-1A -> 4-3A singlet -18.805068 3.55 28619 349.417 0.00 0.00 0.00 0.00 9.53E-07
8 0-1A -> 2-1A singlet -18.804711 3.56 28698 348.463 1.40E-04 0.00 0.00 -4.01E-02 4.01E-02
9 0-1A -> 5-3A singlet -18.787794 4.02 32411 308.544 0.00 0.00 0.00 0.00 9.53E-07
10 0-1A -> 6-3A singlet -18.787793 4.02 32411 308.542 0.00 0.00 0.00 0.00 9.53E-07
11 0-1A -> 5-1A -18.787468 4.03 32482 307.864 0.00 1.00E-05 0.00 5.00E-05 9.53E-07
12 0-1A -> 6-1A -18.787467 4.03 32482 307.862 0.00 0.00 0.00 -6.00E-05 9.53E-07
13 0-1A -> 7-3A -18.771454 4.46 35997 277.805 0.00 0.00 0.00 0.00 9.53E-07
14 0-1A -> 8-3A -18.771452 4.46 35997 277.802 0.00 0.00 0.00 0.00 9.53E-07
15 0-1A -> 9-3A -18.770234 4.50 36264 275.755 0.00 0.00 0.00 0.00 9.53E-07
16 0-1A -> 10-3A -18.770231 4.50 36265 275.750 0.00 0.00 0.00 0.00 9.53E-07
17 0-1A -> 7-1A -18.769868 4.51 36345 275.146 0.00 0.00 0.00 -6.00E-05 9.53E-07
18 0-1A -> 8-1A -18.769865 4.51 36345 275.140 0.00 0.00 0.00 2.00E-05 9.53E-07
19 0-1A -> 9-1A -18.766629 4.59 37056 269.866 5.49E-04 0.00 0.00 6.98E-02 6.98E-02
20 0-1A -> 10-1A -18.756706 4.86 39234 254.886 0.00 -4.00E-05 0.00 0.00 9.53E-07

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 1.39Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.4097 44a 0.6831 96.74

2 singlet∆E (eV): 3.56Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.4097 45a 0.7496 85.92
43a -5.4097 50a 1.6410 2.66
43a -5.4097 56a 3.64
43a -5.4097 67a 5.4

3 singlet∆E (eV): 3.40Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.4097 52a 1.8105 92.19

4 singlet∆E (eV): 3.40Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.4097 53a 1.8106 92.19

5 singlet∆E (eV): 4.03Osc. strength : 3.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.4097 46a 0.8815 85.54
43a -5.4097 47a 0.8815 2.9
43a -5.4097 48a 1.2414 1.89
43a -5.4097 49a 1.2415 1
43a -5.4097 59a 2.42
43a -5.4097 65a 2.23

6 singlet∆E (eV): 4.03Osc. strength : 3.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.4097 46a 0.8815 2.9
43a -5.4097 47a 0.8815 85.54
43a -5.4097 49a 1.2415 1.89
43a -5.4097 58a 2.42
43a -5.4097 66a 2.23

7 singlet∆E (eV): 4.51Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.4097 46a 0.8815 1.77
43a -5.4097 47a 0.8815 1.18
43a -5.4097 48a 1.2414 88.82
43a -5.4097 49a 1.2415 1.33
43a -5.4097 68a 3.33

8 singlet∆E (eV): 4.51Osc. strength : 1.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.4097 46a 0.8815 1.18
43a -5.4097 47a 0.8815 1.77
43a -5.4097 48a 1.2414 1.33
43a -5.4097 49a 1.2415 88.82
43a -5.4097 69a 3.33

9 singlet∆E (eV): 4.59Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.4097 45a 0.7496 6.78
43a -5.4097 50a 1.6410 18.47
43a -5.4097 56a 69.19
43a -5.4097 92a 1.26

10 singlet∆E (eV): 4.86Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.4097 57a 96.51

TRIPLET

11 triplet∆E (eV): 1.47Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.4097 44a 0.6831 93.77

12 triplet∆E (eV): 2.45Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
41a -9.3578 44a 0.6831 3.91
43a -5.4097 52a 1.8105 76.53
43a -5.4097 53a 1.8106 2.83
43a -5.4097 60a 6.26
43a -5.4097 61a 3.71

13 triplet∆E (eV): 2.45Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
42a -9.3578 44a 0.6831 3.91
43a -5.4097 52a 1.8105 2.83
43a -5.4097 53a 1.8106 76.53
43a -5.4097 60a 3.71
43a -5.4097 61a 6.26

14 triplet∆E (eV): 3.55Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.4097 45a 0.7496 84.23
43a -5.4097 50a 1.6410 2.84
43a -5.4097 56a 4.05
43a -5.4097 67a 6.04

15 triplet∆E (eV): 4.02Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.4097 46a 0.8815 84.01
43a -5.4097 47a 0.8815 2.81
43a -5.4097 48a 1.2414 2.15
43a -5.4097 49a 1.2415 1.1
43a -5.4097 59a 2.77
43a -5.4097 65a 2.41

16 triplet∆E (eV): 4.02Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.4097 46a 0.8815 2.81
43a -5.4097 47a 0.8815 84.01
43a -5.4097 48a 1.2414 1.1
43a -5.4097 49a 1.2415 2.15
43a -5.4097 58a 2.76
43a -5.4097 66a 2.41

17 triplet∆E (eV): 4.46Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
39a -12.4241 44a 0.6831 1.83
40a -10.8967 52a 1.8105 1.82
41a -9.3578 44a 0.6831 38.14
41a -9.3578 52a 1.8105 1.64
41a -9.3578 53a 1.8106 3.75
42a -9.3578 44a 0.6831 12.89
42a -9.3578 52a 1.8105 3.75
42a -9.3578 53a 1.8106 1.64
43a -5.4097 52a 1.8105 1.41
43a -5.4097 53a 1.8106 2.39

18 triplet∆E (eV): 4.46Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
38a -12.4242 44a 0.6831 1.83
40a -10.8967 53a 1.8106 1.82
41a -9.3578 44a 0.6831 12.89
41a -9.3578 52a 1.8105 3.76
41a -9.3578 53a 1.8106 1.63
42a -9.3578 44a 0.6831 38.14
42a -9.3578 52a 1.8105 1.64
42a -9.3578 53a 1.8106 3.74
43a -5.4097 52a 1.8105 2.4
43a -5.4097 53a 1.8106 1.41

19 triplet∆E (eV): 4.50Osc. strength : 5.49E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.4097 46a 0.8815 2.14
43a -5.4097 47a 0.8815 1.23
43a -5.4097 48a 1.2414 86.85
43a -5.4097 49a 1.2415 1.87
43a -5.4097 68a 3.72

20 triplet∆E (eV): 4.50Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -5.4097 46a 0.8815 1.23
43a -5.4097 47a 0.8815 2.14
43a -5.4097 48a 1.2414 1.87
43a -5.4097 49a 1.2415 86.85
43a -5.4097 69a 3.72

Final results

Total Energy -515.25302107 Eh
Final Single Point Energy -515.20198931 Eh
Nuclear Repulsion 720.88742913 Eh

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