GENERAL INFO

Title: 1,2,3,4,5,6,8-heptaaza_C2v_SOS1-PBE-DH-INVEST
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494694
Program: Orca 6.1.0 - RELEASE
Author: Maiz Pastor, Pablo
Formula: C6H3N7
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 1.377170
N1 C2 1.385790
N1 C3 1.377170
C2 N12 1.344071
C2 N13 1.344071
C3 C5 1.395100
C3 N8 1.369169
C4 N9 1.369169
C4 C6 1.395100
C5 C7 1.393537
C5 H14 1.079430
C6 C7 1.393537
C6 H15 1.079430
C7 H16 1.082470
N8 N10 1.304651
N9 N11 1.304651
N10 N13 1.336946
N11 N12 1.336946

Total SCF energy

Value Units
Total Energy -611.17620814236830 Eh
Nuclear Repulsion 746.86913739381555 Eh
Electronic Energy -1358.04537724326065 Eh
One Electron Energy -2308.67621263716410 Eh
Two Electron Energy 950.63083539390334 Eh
Potential Energy -1220.18080618050817 Eh
Kinetic Energy 609.00459803813987 Eh
Virial Ratio 2.00356583531754

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2

NUC ELEC TOTAL
x 0.000000000 -0.000000079 -0.000000079
y 0.000000000 0.000000027 0.000000027
z -8.453147408 5.425709249 -3.027438159
μ [Debye] 7.695136257

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 -22.460630 0.00 0 0.0000
1 0-1A -> 1-1A singlet -22.389998 1.92 15502 645.089 1.19E-04 5.04E-02 0.00 0.00 5.04E-02
2 0-1A -> 1-3A singlet -22.382264 2.13 17199 581.422 0.00 0.00 0.00 0.00 9.53E-07
3 0-1A -> 2-3A singlet -22.358571 2.78 22399 446.448 0.00 0.00 0.00 0.00 9.53E-07
4 0-1A -> 3-3A singlet -22.350719 2.99 24123 414.554 0.00 0.00 0.00 0.00 9.53E-07
5 0-1A -> 4-3A singlet -22.349921 3.01 24298 411.566 0.00 0.00 0.00 0.00 9.53E-07
6 0-1A -> 5-3A singlet -22.345588 3.13 25249 396.063 0.00 0.00 0.00 0.00 9.53E-07
7 0-1A -> 2-1A singlet -22.328426 3.60 29015 344.650 0.00 0.00 0.00 0.00 9.53E-07
8 0-1A -> 3-1A singlet -22.317917 3.88 31322 319.270 1.07E-02 0.00 -3.36E-01 0.00 3.36E-01
9 0-1A -> 8-3A singlet -22.317442 3.90 31426 318.211 0.00 0.00 0.00 0.00 9.53E-07
10 0-1A -> 7-3A singlet -22.316306 3.93 31675 315.705 0.00 0.00 0.00 0.00 9.53E-07
11 0-1A -> 6-1A -22.314197 3.98 32138 311.159 9.75E-04 0.00 9.99E-02 1.00E-05 1.00E-01
12 0-1A -> 7-1A -22.313859 3.99 32212 310.443 0.00 0.00 0.00 0.00 9.53E-07
13 0-1A -> 4-1A -22.312089 4.04 32601 306.743 2.52E-01 1.59 0.00 0.00 1.59
14 0-1A -> 5-1A -22.309769 4.11 33110 302.026 4.04E-01 0.00 0.00 -2.00 2.00
15 0-1A -> 6-3A -22.286272 4.74 38267 261.325 0.00 0.00 0.00 0.00 9.53E-07
16 0-1A -> 10-3A -22.280725 4.90 39484 253.267 0.00 0.00 0.00 0.00 9.53E-07
17 0-1A -> 9-1A -22.278163 4.97 40047 249.711 0.00 0.00 1.00E-05 1.00E-05 9.53E-07
18 0-1A -> 10-1A -22.269305 5.21 41991 238.150 7.98E-03 -1.00E-05 2.50E-01 0.00 2.50E-01
19 0-1A -> 9-3A -22.268467 5.23 42175 237.111 0.00 0.00 0.00 0.00 9.53E-07
20 0-1A -> 8-1A -22.249463 5.75 46346 215.773 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): 1.92Osc. strength : 1.19E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
39a -12.1174 45a 0.0272 1.25
40a -12.0771 46a 0.1240 1.48
43a -8.5128 44a -1.1761 94.67

2 singlet∆E (eV): 3.60Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -12.6023 45a 0.0272 7.87
37a -12.6023 55a 1.67
37a -12.6023 62a 1.04
37a -12.6023 68a 1.43
38a -12.3079 44a -1.1761 2.44
41a -11.6487 45a 0.0272 6.44
41a -11.6487 55a 1.17
42a -11.4254 44a -1.1761 59.14
42a -11.4254 46a 0.1240 9.94

3 singlet∆E (eV): 3.88Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -12.6023 44a -1.1761 12.73
37a -12.6023 46a 0.1240 2.27
38a -12.3079 45a 0.0272 3.58
41a -11.6487 44a -1.1761 40.18
41a -11.6487 46a 0.1240 6.31
42a -11.4254 45a 0.0272 18.74
42a -11.4254 55a 2.88
42a -11.4254 62a 1.52
42a -11.4254 68a 2.16

4 singlet∆E (eV): 4.04Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -8.5128 46a 0.1240 92.49

5 singlet∆E (eV): 4.11Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
39a -12.1174 46a 0.1240 1.86
43a -8.5128 45a 0.0272 92.52

6 singlet∆E (eV): 3.98Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -12.6023 44a -1.1761 34.43
37a -12.6023 46a 0.1240 4.88
38a -12.3079 45a 0.0272 8.73
38a -12.3079 55a 1.37
38a -12.3079 62a 1.06
38a -12.3079 68a 1.06
41a -11.6487 44a -1.1761 25.98
41a -11.6487 46a 0.1240 3.81
42a -11.4254 45a 0.0272 12.34
42a -11.4254 55a 1.29

7 singlet∆E (eV): 3.99Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -12.6023 45a 0.0272 4.3
38a -12.3079 44a -1.1761 54.19
38a -12.3079 46a 0.1240 8.54
41a -11.6487 45a 0.0272 15.84
41a -11.6487 55a 2.05
41a -11.6487 62a 1.29
41a -11.6487 68a 1.42
42a -11.4254 44a -1.1761 5.37

8 singlet∆E (eV): 5.75Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -8.5128 47a 0.2653 57.19
43a -8.5128 49a 1.0656 19.98
43a -8.5128 51a 1.7002 13.71
43a -8.5128 52a 2.1231 2.55
43a -8.5128 56a 1.84
43a -8.5128 58a 1.06

9 singlet∆E (eV): 4.97Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -12.6023 45a 0.0272 3.07
37a -12.6023 62a 1.15
37a -12.6023 68a 1.48
38a -12.3079 46a 0.1240 1.11
42a -11.4254 44a -1.1761 9.85
42a -11.4254 46a 0.1240 76.01
42a -11.4254 61a 1.11

10 singlet∆E (eV): 5.21Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -12.6023 46a 0.1240 2.52
38a -12.3079 45a 0.0272 9.03
41a -11.6487 44a -1.1761 2.4
41a -11.6487 46a 0.1240 71.51
41a -11.6487 61a 3.05
41a -11.6487 70a 4.73

TRIPLET

11 triplet∆E (eV): 2.13Osc. strength : 9.75E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
39a -12.1174 45a 0.0272 1.48
40a -12.0771 46a 0.1240 1.99
43a -8.5128 44a -1.1761 89.74
43a -8.5128 46a 0.1240 2.06

12 triplet∆E (eV): 2.78Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
30a -16.5634 45a 0.0272 1.35
34a -15.7500 44a -1.1761 1.96
37a -12.6023 45a 0.0272 7.79
37a -12.6023 55a 2.25
37a -12.6023 62a 1.52
37a -12.6023 68a 2.23
38a -12.3079 44a -1.1761 4.27
41a -11.6487 45a 0.0272 9.25
41a -11.6487 55a 1.98
41a -11.6487 62a 1.12

13 triplet∆E (eV): 2.99Osc. strength : 2.52E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
30a -16.5634 44a -1.1761 2.24
34a -15.7500 45a 0.0272 1.49
37a -12.6023 44a -1.1761 16.36
37a -12.6023 46a 0.1240 4.56
38a -12.3079 45a 0.0272 3.49
41a -11.6487 44a -1.1761 25.4
41a -11.6487 46a 0.1240 4.04
41a -11.6487 70a 1.01
42a -11.4254 45a 0.0272 19.31
42a -11.4254 55a 4.32

14 triplet∆E (eV): 3.01Osc. strength : 4.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.7998 44a -1.1761 2.73
39a -12.1174 44a -1.1761 2.03
39a -12.1174 70a 1
40a -12.0771 45a 0.0272 1.09
40a -12.0771 68a 1.22
43a -8.5128 45a 0.0272 85.6
43a -8.5128 55a 1.37

15 triplet∆E (eV): 3.13Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
40a -12.0771 44a -1.1761 4.5
43a -8.5128 44a -1.1761 2.86
43a -8.5128 46a 0.1240 86.25

16 triplet∆E (eV): 4.74Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.7998 46a 0.1240 4.29
36a -13.7998 70a 1.03
39a -12.1174 44a -1.1761 48.18
39a -12.1174 46a 0.1240 2.39
40a -12.0771 45a 0.0272 19.54
43a -8.5128 55a 3.51
43a -8.5128 62a 5.2
43a -8.5128 68a 6.75

17 triplet∆E (eV): 3.93Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -12.6023 45a 0.0272 4.15
37a -12.6023 55a 1.34
37a -12.6023 62a 1.48
37a -12.6023 68a 1.38
38a -12.3079 44a -1.1761 43.79
38a -12.3079 46a 0.1240 5.66
38a -12.3079 70a 1.68
41a -11.6487 45a 0.0272 15.59
41a -11.6487 55a 2.28
41a -11.6487 62a 1.57

18 triplet∆E (eV): 3.90Osc. strength : 7.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -12.6023 44a -1.1761 25.55
37a -12.6023 46a 0.1240 6.55
38a -12.3079 45a 0.0272 12.26
38a -12.3079 55a 2.48
38a -12.3079 62a 2.1
38a -12.3079 68a 2.14
41a -11.6487 44a -1.1761 32.25
41a -11.6487 46a 0.1240 2.4
42a -11.4254 45a 0.0272 5.17
42a -11.4254 55a 1.19

19 triplet∆E (eV): 5.23Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
31a -16.2201 45a 0.0272 2.98
31a -16.2201 55a 1.31
31a -16.2201 62a 1.25
31a -16.2201 68a 1.57
35a -15.3748 44a -1.1761 1.3
36a -13.7998 44a -1.1761 32.56
36a -13.7998 46a 0.1240 5.63
39a -12.1174 44a -1.1761 1.86
39a -12.1174 46a 0.1240 26.56
43a -8.5128 45a 0.0272 3.64

20 triplet∆E (eV): 4.90Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
31a -16.2201 46a 0.1240 1.01
35a -15.3748 45a 0.0272 4.83
39a -12.1174 45a 0.0272 6
40a -12.0771 44a -1.1761 66.26
40a -12.0771 46a 0.1240 3.26
43a -8.5128 46a 0.1240 1.38
43a -8.5128 61a 2.62
43a -8.5128 70a 5.47

Final results

Total Energy -611.17620814 Eh
Final Single Point Energy -611.10557651 Eh
Nuclear Repulsion 746.86913739 Eh

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