GENERAL INFO

Title: 1,2,3,4,5,6,8-heptaaza_C2v_PBE-DH-INVEST
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494693
Program: Orca 6.1.0 - RELEASE
Author: Maiz Pastor, Pablo
Formula: C5H2N8
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 1.383160
N1 C3 1.370250
N1 C4 1.370250
C2 N12 1.344710
C2 N13 1.344710
C3 N8 1.364480
C3 C5 1.403200
C4 N9 1.364480
C4 C6 1.403200
C5 H14 1.080951
C5 N7 1.335756
C6 H15 1.080951
C6 N7 1.335756
N8 N10 1.308010
N9 N11 1.308010
N10 N13 1.337925
N11 N12 1.337925

Total SCF energy

Value Units
Total Energy -627.16121163561127 Eh
Nuclear Repulsion 750.83682387856345 Eh
Electronic Energy -1377.99804976689938 Eh
One Electron Energy -2338.22515967237359 Eh
Two Electron Energy 960.22710990547409 Eh
Potential Energy -1252.02981356214445 Eh
Kinetic Energy 624.86860192653319 Eh
Virial Ratio 2.00366894688261

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2

NUC ELEC TOTAL
x 0.000000000 -0.000000269 -0.000000269
y 0.000000000 0.000000651 0.000000651
z -4.923394552 3.047806666 -1.875587886
μ [Debye] 4.767365538

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 -23.048077 0.00 0 0.0000
1 0-1A -> 1-1A singlet -22.984200 1.74 14019 713.315 3.80E-03 0.00 -2.98E-01 0.00 2.98E-01
2 0-1A -> 1-3A singlet -22.980706 1.83 14786 676.318 0.00 0.00 0.00 0.00 9.53E-07
3 0-1A -> 2-3A singlet -22.953259 2.58 20810 480.541 0.00 0.00 0.00 0.00 9.53E-07
4 0-1A -> 3-3A singlet -22.946918 2.75 22202 450.423 0.00 0.00 0.00 0.00 9.53E-07
5 0-1A -> 4-3A singlet -22.946398 2.77 22316 448.116 0.00 0.00 0.00 0.00 9.53E-07
6 0-1A -> 5-3A singlet -22.940893 2.92 23524 425.101 0.00 0.00 0.00 0.00 9.53E-07
7 0-1A -> 2-1A singlet -22.924565 3.36 27108 368.904 0.00 0.00 0.00 0.00 9.53E-07
8 0-1A -> 3-1A singlet -22.919522 3.50 28214 354.433 6.55E-03 2.76E-01 0.00 0.00 2.76E-01
9 0-1A -> 8-3A singlet -22.914632 3.63 29288 341.444 0.00 0.00 0.00 0.00 9.53E-07
10 0-1A -> 9-3A singlet -22.913699 3.66 29492 339.074 0.00 0.00 0.00 0.00 9.53E-07
11 0-1A -> 6-3A -22.913119 3.67 29620 337.618 0.00 0.00 0.00 0.00 9.53E-07
12 0-1A -> 7-1A -22.911759 3.71 29918 334.250 0.00 0.00 0.00 -2.00E-05 9.53E-07
13 0-1A -> 4-1A -22.911109 3.73 30061 332.662 2.62E-01 0.00 1.69 0.00 1.69
14 0-1A -> 5-1A -22.899639 4.04 32578 306.958 4.08E-01 1.00E-05 0.00 2.03 2.03
15 0-1A -> 8-1A -22.898661 4.07 32793 304.947 2.61E-04 -5.12E-02 1.00E-05 0.00 5.11E-02
16 0-1A -> 6-1A -22.894564 4.18 33692 296.810 6.71E-03 2.56E-01 0.00 -5.00E-05 2.56E-01
17 0-1A -> 10-1A -22.893649 4.20 33893 295.050 0.00 0.00 0.00 2.00E-05 9.53E-07
18 0-1A -> 10-3A -22.878817 4.61 37148 269.197 0.00 0.00 0.00 0.00 9.53E-07
19 0-1A -> 7-3A -22.867316 4.92 39672 252.068 0.00 0.00 0.00 0.00 9.53E-07
20 0-1A -> 9-1A -22.837237 5.74 46274 216.107 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): 1.74Osc. strength : 3.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -13.2357 46a -0.2726 1.11
40a -12.4069 45a -0.4139 1.57
43a -8.7677 44a -1.6999 93.28
43a -8.7677 45a -0.4139 2.68

2 singlet∆E (eV): 3.36Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
38a -12.9693 46a -0.2726 6.75
38a -12.9693 55a 1.39
38a -12.9693 61a 1.05
39a -12.6954 44a -1.6999 2.35
41a -11.8248 46a -0.2726 7.07
41a -11.8248 55a 1.14
42a -11.8120 44a -1.6999 54.23
42a -11.8120 45a -0.4139 14.67

3 singlet∆E (eV): 3.50Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.3305 45a -0.4139 3.87
38a -12.9693 44a -1.6999 7.39
38a -12.9693 45a -0.4139 1.61
39a -12.6954 46a -0.2726 3.64
41a -11.8248 44a -1.6999 49.65
41a -11.8248 45a -0.4139 5.18
42a -11.8120 46a -0.2726 14.72
42a -11.8120 55a 2.28
42a -11.8120 61a 1.5
42a -11.8120 66a 1.22

4 singlet∆E (eV): 3.73Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
35a -14.4620 46a -0.2726 1.01
43a -8.7677 44a -1.6999 2.18
43a -8.7677 45a -0.4139 91.85

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
35a -14.4620 45a -0.4139 1.01
37a -13.2357 45a -0.4139 1.09
43a -8.7677 46a -0.2726 92.62

6 singlet∆E (eV): 4.18Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.3305 44a -1.6999 25.28
36a -13.3305 45a -0.4139 6.12
36a -13.3305 65a 1.65
38a -12.9693 44a -1.6999 12.02
38a -12.9693 45a -0.4139 7.14
39a -12.6954 46a -0.2726 1.25
41a -11.8248 44a -1.6999 18.94
41a -11.8248 45a -0.4139 6.19
42a -11.8120 46a -0.2726 10.66
42a -11.8120 55a 1.46

7 singlet∆E (eV): 3.71Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
38a -12.9693 46a -0.2726 5.25
39a -12.6954 44a -1.6999 50.39
39a -12.6954 45a -0.4139 11.78
41a -11.8248 46a -0.2726 15.52
41a -11.8248 55a 1.64
41a -11.8248 61a 1.2
42a -11.8120 44a -1.6999 5.63

8 singlet∆E (eV): 4.07Osc. strength : 6.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.3305 44a -1.6999 21.21
36a -13.3305 45a -0.4139 3.56
36a -13.3305 65a 1.27
38a -12.9693 44a -1.6999 26.76
38a -12.9693 45a -0.4139 2.82
39a -12.6954 46a -0.2726 6.9
39a -12.6954 55a 1.17
39a -12.6954 61a 1.07
41a -11.8248 44a -1.6999 3.05
41a -11.8248 45a -0.4139 20.99

9 singlet∆E (eV): 5.74Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -8.7677 47a 0.4752 66.98
43a -8.7677 49a 1.3079 21.21
43a -8.7677 51a 2.0365 6.37
43a -8.7677 60a 1.91

10 singlet∆E (eV): 4.20Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
38a -12.9693 61a 1.47
39a -12.6954 45a -0.4139 1.38
42a -11.8120 44a -1.6999 18.7
42a -11.8120 45a -0.4139 70.43

TRIPLET

11 triplet∆E (eV): 1.83Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -13.2357 46a -0.2726 1.02
40a -12.4069 45a -0.4139 1.9
43a -8.7677 44a -1.6999 93.72

12 triplet∆E (eV): 2.58Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
31a -16.8002 46a -0.2726 1.51
33a -16.0808 44a -1.6999 1.72
36a -13.3305 46a -0.2726 1.67
38a -12.9693 46a -0.2726 6.59
38a -12.9693 55a 1.94
38a -12.9693 61a 1.58
38a -12.9693 66a 1.31
39a -12.6954 44a -1.6999 4.04
41a -11.8248 46a -0.2726 9.31
41a -11.8248 55a 1.9

13 triplet∆E (eV): 2.75Osc. strength : 2.62E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
40a -12.4069 44a -1.6999 3.86
43a -8.7677 45a -0.4139 89.05

14 triplet∆E (eV): 2.77Osc. strength : 4.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
31a -16.8002 44a -1.6999 2.02
33a -16.0808 46a -0.2726 1.48
36a -13.3305 44a -1.6999 1.83
36a -13.3305 45a -0.4139 2.37
38a -12.9693 44a -1.6999 11.33
38a -12.9693 45a -0.4139 5.22
39a -12.6954 46a -0.2726 3.52
41a -11.8248 44a -1.6999 26.43
41a -11.8248 45a -0.4139 5.03
42a -11.8120 46a -0.2726 18.74

15 triplet∆E (eV): 2.92Osc. strength : 2.61E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
35a -14.4620 44a -1.6999 2.2
37a -13.2357 44a -1.6999 1.2
37a -13.2357 45a -0.4139 1.49
40a -12.4069 46a -0.2726 1.55
43a -8.7677 46a -0.2726 86.5

16 triplet∆E (eV): 3.67Osc. strength : 6.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.3305 44a -1.6999 39.11
36a -13.3305 45a -0.4139 14.56
36a -13.3305 62a 1.97
36a -13.3305 65a 4.4
38a -12.9693 45a -0.4139 2.25
41a -11.8248 44a -1.6999 16.53
41a -11.8248 45a -0.4139 9.41

17 triplet∆E (eV): 4.92Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
34a -16.0071 65a 1.32
35a -14.4620 44a -1.6999 2.67
35a -14.4620 45a -0.4139 5.21
37a -13.2357 44a -1.6999 37.98
40a -12.4069 46a -0.2726 23.98
43a -8.7677 55a 6.27
43a -8.7677 61a 9.05
43a -8.7677 66a 6.04

18 triplet∆E (eV): 3.63Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
38a -12.9693 46a -0.2726 5.31
38a -12.9693 55a 1.68
38a -12.9693 61a 2.04
38a -12.9693 66a 1.08
39a -12.6954 44a -1.6999 40.95
39a -12.6954 45a -0.4139 8.12
39a -12.6954 62a 1.05
39a -12.6954 65a 1.24
41a -11.8248 46a -0.2726 14.98
41a -11.8248 55a 1.86

19 triplet∆E (eV): 3.66Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -13.3305 44a -1.6999 4.9
38a -12.9693 44a -1.6999 27.45
38a -12.9693 45a -0.4139 8.55
39a -12.6954 46a -0.2726 11.89
39a -12.6954 55a 2.44
39a -12.6954 61a 2.46
39a -12.6954 66a 1.38
41a -11.8248 44a -1.6999 19.49
41a -11.8248 45a -0.4139 6.16
42a -11.8120 46a -0.2726 4.88

20 triplet∆E (eV): 4.61Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
32a -16.5650 45a -0.4139 1.07
34a -16.0071 46a -0.2726 2.69
35a -14.4620 46a -0.2726 1.05
37a -13.2357 46a -0.2726 4.53
40a -12.4069 44a -1.6999 70.4
40a -12.4069 45a -0.4139 2.26
43a -8.7677 45a -0.4139 1.55
43a -8.7677 62a 2.6
43a -8.7677 65a 4.41

Final results

Total Energy -627.16121164 Eh
Final Single Point Energy -627.09733534 Eh
Nuclear Repulsion 750.83682388 Eh

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