GENERAL INFO

Title: 1,2,3,4,5,6,7,9-octaaza_C2v_PBE-DH-INVEST
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494687
Program: Orca 6.1.0 - RELEASE
Author: Maiz Pastor, Pablo
Formula: C4HN9
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 1.382590
N1 C3 1.382590
N1 C2 1.371800
C2 N12 1.347190
C2 N13 1.347190
C3 N8 1.349930
C3 N5 1.332949
C4 N6 1.332949
C4 N9 1.349930
N5 C7 1.338676
N6 C7 1.338676
C7 H14 1.083370
N8 N10 1.323021
N9 N11 1.323021
N10 N13 1.324771
N11 N12 1.324771

Total SCF energy

Value Units
Total Energy -643.19315816329845 Eh
Nuclear Repulsion 757.86243451779990 Eh
Electronic Energy -1401.05560430783112 Eh
One Electron Energy -2374.12838414513681 Eh
Two Electron Energy 973.07277983730569 Eh
Potential Energy -1283.99290094623757 Eh
Kinetic Energy 640.79974278293912 Eh
Virial Ratio 2.00373504422765

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2

NUC ELEC TOTAL
x 0.000000000 -0.000000943 -0.000000943
y 0.000000000 0.000000156 0.000000156
z -3.453602176 2.134169639 -1.319432536
μ [Debye] 3.353730982

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 -23.637248 0.00 0 0.0000
1 0-1A -> 1-1A singlet -23.551965 2.32 18717 534.268 7.26E-03 -3.57E-01 0.00 0.00 3.57E-01
2 0-1A -> 1-3A singlet -23.547800 2.43 19631 509.391 0.00 0.00 0.00 0.00 9.53E-07
3 0-1A -> 3-3A singlet -23.545772 2.49 20077 498.095 0.00 0.00 0.00 0.00 9.53E-07
4 0-1A -> 2-3A singlet -23.539172 2.67 21525 464.577 0.00 0.00 0.00 0.00 9.53E-07
5 0-1A -> 2-1A singlet -23.518011 3.24 26169 382.129 0.00 0.00 0.00 0.00 9.53E-07
6 0-1A -> 4-3A singlet -23.517705 3.25 26237 381.150 0.00 0.00 0.00 0.00 9.53E-07
7 0-1A -> 6-3A singlet -23.507362 3.53 28507 350.799 0.00 0.00 0.00 0.00 9.53E-07
8 0-1A -> 7-3A singlet -23.505787 3.58 28852 346.598 0.00 0.00 0.00 0.00 9.53E-07
9 0-1A -> 5-3A singlet -23.504234 3.62 29193 342.549 0.00 0.00 0.00 0.00 9.53E-07
10 0-1A -> 5-1A singlet -23.504055 3.62 29232 342.090 3.36E-04 0.00 -6.16E-02 0.00 6.15E-02
11 0-1A -> 3-1A -23.503745 3.63 29300 341.296 9.10E-03 0.00 3.19E-01 0.00 3.19E-01
12 0-1A -> 4-1A -23.502682 3.66 29534 338.599 8.99E-09 0.00 3.09E-04 0.00 9.53E-07
13 0-1A -> 8-1A -23.488162 4.06 32720 305.622 0.00 0.00 0.00 0.00 9.53E-07
14 0-1A -> 6-1A -23.485766 4.12 33246 300.789 3.54E-01 0.00 0.00 1.87 1.87
15 0-1A -> 10-1A -23.476113 4.38 35365 282.769 0.00 0.00 -1.00E-05 0.00 9.53E-07
16 0-1A -> 7-1A -23.474232 4.44 35778 279.506 3.07E-01 -1.68 0.00 0.00 1.68
17 0-1A -> 9-1A -23.469080 4.58 36908 270.943 2.42E-03 0.00 -1.47E-01 0.00 1.47E-01
18 0-1A -> 8-3A -23.445442 5.22 42096 237.552 0.00 0.00 0.00 0.00 9.53E-07
19 0-1A -> 9-3A -23.442941 5.29 42645 234.495 0.00 0.00 0.00 0.00 9.53E-07
20 0-1A -> 10-3A -23.436335 5.47 44095 226.785 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): 2.32Osc. strength : 7.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.7021 46a -0.3671 1.73
38a -13.2665 45a -0.7500 2.52
43a -9.9771 44a -1.7725 93.59

2 singlet∆E (eV): 3.24Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
33a -16.6055 44a -1.7725 1.12
37a -13.4201 44a -1.7725 6.69
39a -13.2505 45a -0.7500 9.25
39a -13.2505 58a 2.71
41a -12.4167 45a -0.7500 8.13
41a -12.4167 58a 1.8
42a -11.9178 44a -1.7725 61.14
42a -11.9178 46a -0.3671 1.88

3 singlet∆E (eV): 3.63Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
31a -16.9419 44a -1.7725 1.29
37a -13.4201 45a -0.7500 5.24
37a -13.4201 58a 1.82
39a -13.2505 44a -1.7725 16.71
41a -12.4167 44a -1.7725 35.95
41a -12.4167 46a -0.3671 1.28
42a -11.9178 45a -0.7500 25.96
42a -11.9178 58a 3.55

4 singlet∆E (eV): 3.66Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -13.4201 44a -1.7725 13.11
39a -13.2505 45a -0.7500 5.27
39a -13.2505 58a 1.2
40a -12.8254 44a -1.7725 47.14
40a -12.8254 46a -0.3671 1.34
41a -12.4167 45a -0.7500 19.76
41a -12.4167 58a 2.86
42a -11.9178 44a -1.7725 2.95

5 singlet∆E (eV): 3.62Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
35a -14.5656 44a -1.7725 1.32
37a -13.4201 45a -0.7500 2.12
39a -13.2505 44a -1.7725 30.35
40a -12.8254 45a -0.7500 14.17
40a -12.8254 58a 2.82
41a -12.4167 44a -1.7725 32.97
41a -12.4167 46a -0.3671 1.28
42a -11.9178 45a -0.7500 9.75

6 singlet∆E (eV): 4.12Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
34a -14.7641 46a -0.3671 1.38
43a -9.9771 45a -0.7500 92.56

7 singlet∆E (eV): 4.44Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
34a -14.7641 45a -0.7500 2.08
43a -9.9771 46a -0.3671 91.4

8 singlet∆E (eV): 4.06Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -13.4201 44a -1.7725 23.73
37a -13.4201 46a -0.3671 9.85
37a -13.4201 63a 1.08
40a -12.8254 44a -1.7725 12.97
40a -12.8254 46a -0.3671 7.85
41a -12.4167 45a -0.7500 1.1
42a -11.9178 44a -1.7725 9.29
42a -11.9178 46a -0.3671 27.77

9 singlet∆E (eV): 4.58Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
35a -14.5656 44a -1.7725 1.88
37a -13.4201 45a -0.7500 7.35
37a -13.4201 58a 1.68
39a -13.2505 44a -1.7725 3.95
39a -13.2505 46a -0.3671 2.14
40a -12.8254 45a -0.7500 28.08
41a -12.4167 44a -1.7725 3.77
41a -12.4167 46a -0.3671 6.59
42a -11.9178 45a -0.7500 33.71
42a -11.9178 58a 3.64

10 singlet∆E (eV): 4.38Osc. strength : 3.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -13.4201 46a -0.3671 5.39
39a -13.2505 45a -0.7500 8.62
39a -13.2505 58a 1.11
40a -12.8254 44a -1.7725 10.6
41a -12.4167 45a -0.7500 16.37
42a -11.9178 44a -1.7725 3.35
42a -11.9178 46a -0.3671 43.84
42a -11.9178 59a 1.66

TRIPLET

11 triplet∆E (eV): 2.43Osc. strength : 9.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
31a -16.9419 45a -0.7500 1.47
33a -16.6055 44a -1.7725 2.27
37a -13.4201 44a -1.7725 9.29
39a -13.2505 45a -0.7500 9.64
39a -13.2505 58a 4.28
41a -12.4167 45a -0.7500 11.37
41a -12.4167 58a 3.17
42a -11.9178 44a -1.7725 44.97
42a -11.9178 46a -0.3671 2.36
42a -11.9178 59a 1.14

12 triplet∆E (eV): 2.67Osc. strength : 8.99E-09

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
31a -16.9419 44a -1.7725 2.41
33a -16.6055 45a -0.7500 1.69
37a -13.4201 45a -0.7500 6.55
37a -13.4201 58a 2.44
39a -13.2505 44a -1.7725 19.99
39a -13.2505 46a -0.3671 1.34
41a -12.4167 44a -1.7725 24.53
42a -11.9178 45a -0.7500 22.81
42a -11.9178 58a 6.04

13 triplet∆E (eV): 2.49Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.7021 44a -1.7725 1.09
38a -13.2665 45a -0.7500 3.48
38a -13.2665 58a 1.6
43a -9.9771 44a -1.7725 88.44
43a -9.9771 46a -0.3671 1.93

14 triplet∆E (eV): 3.25Osc. strength : 3.54E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.7021 58a 1.62
38a -13.2665 44a -1.7725 7.95
43a -9.9771 45a -0.7500 84.91

15 triplet∆E (eV): 3.62Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.7021 44a -1.7725 1.41
36a -13.7021 59a 1.08
36a -13.7021 63a 1.11
38a -13.2665 45a -0.7500 1.6
43a -9.9771 44a -1.7725 1.87
43a -9.9771 46a -0.3671 86.32

16 triplet∆E (eV): 3.53Osc. strength : 3.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -13.4201 44a -1.7725 9.47
39a -13.2505 45a -0.7500 4.03
39a -13.2505 58a 3.08
40a -12.8254 44a -1.7725 40.12
40a -12.8254 46a -0.3671 1.43
41a -12.4167 45a -0.7500 20.08
41a -12.4167 58a 3.62
42a -11.9178 44a -1.7725 5.81
42a -11.9178 46a -0.3671 2.77

17 triplet∆E (eV): 3.58Osc. strength : 2.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
35a -14.5656 44a -1.7725 1.61
37a -13.4201 45a -0.7500 3.3
39a -13.2505 44a -1.7725 26.82
39a -13.2505 46a -0.3671 1.7
40a -12.8254 45a -0.7500 16.51
40a -12.8254 58a 5.29
41a -12.4167 44a -1.7725 32.8
42a -11.9178 45a -0.7500 2.84
42a -11.9178 58a 1.18

18 triplet∆E (eV): 5.22Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
30a -16.9788 45a -0.7500 3.89
30a -16.9788 58a 4.88
34a -14.7641 44a -1.7725 29.53
34a -14.7641 46a -0.3671 2.56
36a -13.7021 45a -0.7500 3.29
38a -13.2665 44a -1.7725 23.01
38a -13.2665 46a -0.3671 16.24
43a -9.9771 45a -0.7500 1.38
43a -9.9771 58a 6.83

19 triplet∆E (eV): 5.29Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
32a -16.6435 44a -1.7725 2.85
32a -16.6435 59a 1.51
32a -16.6435 63a 1.58
34a -14.7641 44a -1.7725 9.98
34a -14.7641 46a -0.3671 1.95
36a -13.7021 45a -0.7500 34.48
38a -13.2665 44a -1.7725 22.66
38a -13.2665 46a -0.3671 1.29
43a -9.9771 45a -0.7500 4
43a -9.9771 58a 11.91

20 triplet∆E (eV): 5.47Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
30a -16.9788 44a -1.7725 3.17
30a -16.9788 46a -0.3671 1.61
32a -16.6435 45a -0.7500 5.52
32a -16.6435 58a 1.42
34a -14.7641 45a -0.7500 6.66
34a -14.7641 58a 1.21
36a -13.7021 44a -1.7725 47.86
36a -13.7021 46a -0.3671 7.33
38a -13.2665 45a -0.7500 6.31
43a -9.9771 59a 5.1

Final results

Total Energy -643.19315816 Eh
Final Single Point Energy -643.1078754 Eh
Nuclear Repulsion 757.86243452 Eh

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