GENERAL INFO

Title: 1,2,3,4,5,6,7,8,9-nonaaza_C3h_PBE-DH-INVEST
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494681
Program: Orca 6.1.0 - RELEASE
Author: Maiz Pastor, Pablo
Formula: C3N10
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 1.371900
N1 C3 1.371900
N1 C4 1.371900
C2 N13 1.305390
C2 N5 1.392530
C3 N6 1.392530
C3 N11 1.305390
C4 N12 1.305390
C4 N7 1.392530
N5 N8 1.281637
N6 N9 1.281637
N7 N10 1.281637
N8 N11 1.385678
N9 N12 1.385677
N10 N13 1.385677

Total SCF energy

Value Units
Total Energy -659.10254127991504 Eh
Nuclear Repulsion 757.98178076459328 Eh
Electronic Energy -1417.08432026681726 Eh
One Electron Energy -2395.81521921292415 Eh
Two Electron Energy 978.73089894610689 Eh
Potential Energy -1315.68426909856953 Eh
Kinetic Energy 656.58172781865460 Eh
Virial Ratio 2.00383929883281

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2

NUC ELEC TOTAL
x 0.000000000 0.000073263 0.000073263
y -0.000000000 0.000031500 0.000031500
z 0.000000000 0.000000073 0.000000073
μ [Debye] 0.000202702

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 -24.221915 0.00 0 0.0000
1 0-1A -> 1-3A singlet -24.132965 2.42 19522 512.240 0.00 0.00 0.00 0.00 9.53E-07
2 0-1A -> 2-3A singlet -24.132962 2.42 19523 512.222 0.00 0.00 0.00 0.00 9.53E-07
3 0-1A -> 1-1A singlet -24.126364 2.60 20971 476.852 0.00 1.00E-05 -2.00E-05 0.00 9.53E-07
4 0-1A -> 3-3A singlet -24.124332 2.66 21417 466.924 0.00 0.00 0.00 0.00 9.53E-07
5 0-1A -> 4-3A singlet -24.122236 2.71 21877 457.104 0.00 0.00 0.00 0.00 9.53E-07
6 0-1A -> 2-1A singlet -24.103016 3.24 26095 383.214 0.00 0.00 0.00 6.99E-05 9.53E-07
7 0-1A -> 3-1A singlet -24.103013 3.24 26096 383.206 0.00 0.00 0.00 0.00 9.53E-07
8 0-1A -> 5-3A singlet -24.094846 3.46 27888 358.576 0.00 0.00 0.00 0.00 9.53E-07
9 0-1A -> 6-3A -24.094843 3.46 27889 358.568 0.00 0.00 0.00 0.00 9.53E-07
10 0-1A -> 4-1A -24.086413 3.69 29739 336.260 1.57E-02 0.00 0.00 -4.17E-01 4.17E-01
11 0-1A -> 7-3A -24.083060 3.78 30475 328.140 0.00 0.00 0.00 0.00 9.53E-07
12 0-1A -> 8-3A -24.078794 3.89 31411 318.358 0.00 0.00 0.00 0.00 9.53E-07
13 0-1A -> 6-1A -24.076140 3.97 31994 312.563 0.00 0.00 0.00 -1.00E-05 9.53E-07
14 0-1A -> 7-1A -24.076139 3.97 31994 312.561 0.00 0.00 0.00 0.00 9.53E-07
15 0-1A -> 5-1A -24.075967 3.97 32032 312.193 7.30E-08 0.00 0.00 -8.70E-04 9.53E-07
16 0-1A -> 8-1A -24.063490 4.31 34770 287.605 2.96E-01 1.54 -6.45E-01 0.00 1.67

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.60Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
35a -14.0846 45a -1.0316 1.56
36a -14.0845 46a -1.0316 1.56
43a -10.5063 44a -2.1515 94.73

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -13.8914 46a -1.0316 1.42
38a -13.8913 44a -2.1515 3.34
38a -13.8913 45a -1.0316 1.42
39a -13.7312 45a -1.0316 3.84
40a -13.2093 45a -1.0316 4.61
40a -13.2093 46a -1.0316 2.22
40a -13.2093 57a 1.13
41a -12.3171 44a -2.1515 13
41a -12.3171 46a -1.0316 7.35
42a -12.3170 44a -2.1515 42.86

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -13.8914 44a -2.1515 3.34
37a -13.8914 45a -1.0316 1.42
38a -13.8913 46a -1.0316 1.42
39a -13.7312 46a -1.0316 3.84
40a -13.2093 45a -1.0316 2.22
40a -13.2093 46a -1.0316 4.61
40a -13.2093 56a 1.13
41a -12.3171 44a -2.1515 42.86
41a -12.3171 45a -1.0316 7.35
42a -12.3170 44a -2.1515 13

4 singlet∆E (eV): 3.69Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -13.8914 46a -1.0316 1.36
38a -13.8913 45a -1.0316 1.36
39a -13.7312 44a -2.1515 12.06
40a -13.2093 44a -2.1515 28.06
41a -12.3171 45a -1.0316 15.36
41a -12.3171 46a -1.0316 5.7
41a -12.3171 57a 2.11
42a -12.3170 45a -1.0316 5.7
42a -12.3170 46a -1.0316 15.36
42a -12.3170 56a 2.11

5 singlet∆E (eV): 3.97Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
29a -17.7626 44a -2.1515 1.62
32a -17.0505 45a -1.0316 1.1
33a -17.0504 46a -1.0316 1.1
37a -13.8914 45a -1.0316 3.51
37a -13.8914 46a -1.0316 4.53
37a -13.8914 57a 1.22
38a -13.8913 45a -1.0316 4.56
38a -13.8913 46a -1.0316 3.49
38a -13.8913 56a 1.22
39a -13.7312 44a -2.1515 27.05

6 singlet∆E (eV): 3.97Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
32a -17.0505 44a -2.1515 1.58
37a -13.8914 44a -2.1515 20.17
37a -13.8914 45a -1.0316 1.3
37a -13.8914 46a -1.0316 2.87
38a -13.8913 44a -2.1515 19.33
38a -13.8913 45a -1.0316 2.86
38a -13.8913 46a -1.0316 1.29
39a -13.7312 45a -1.0316 6.07
40a -13.2093 45a -1.0316 6.68
41a -12.3171 44a -2.1515 3.06

7 singlet∆E (eV): 3.97Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
33a -17.0504 44a -2.1515 1.58
37a -13.8914 44a -2.1515 19.33
37a -13.8914 45a -1.0316 2.85
37a -13.8914 46a -1.0316 1.31
38a -13.8913 44a -2.1515 20.17
38a -13.8913 45a -1.0316 1.29
38a -13.8913 46a -1.0316 2.88
39a -13.7312 46a -1.0316 6.07
40a -13.2093 46a -1.0316 6.68
41a -12.3171 44a -2.1515 8.74

8 singlet∆E (eV): 4.31Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
34a -15.4239 46a -1.0316 1.61
43a -10.5063 45a -1.0316 91.22

TRIPLET

9 triplet∆E (eV): 2.42Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -13.8914 44a -2.1515 2.04
37a -13.8914 46a -1.0316 1.31
38a -13.8913 44a -2.1515 3.77
38a -13.8913 45a -1.0316 1.31
39a -13.7312 45a -1.0316 6.35
39a -13.7312 57a 1.74
40a -13.2093 45a -1.0316 5.22
40a -13.2093 46a -1.0316 1.49
40a -13.2093 57a 1.87
41a -12.3171 44a -2.1515 12.54

10 triplet∆E (eV): 2.42Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -13.8914 44a -2.1515 3.77
37a -13.8914 45a -1.0316 1.31
38a -13.8913 44a -2.1515 2.04
38a -13.8913 46a -1.0316 1.31
39a -13.7312 46a -1.0316 6.35
39a -13.7312 56a 1.74
40a -13.2093 45a -1.0316 1.49
40a -13.2093 46a -1.0316 5.22
40a -13.2093 56a 1.87
41a -12.3171 44a -2.1515 29.07

11 triplet∆E (eV): 2.66Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
34a -15.4239 44a -2.1515 1.63
35a -14.0846 45a -1.0316 5.58
36a -14.0845 46a -1.0316 5.58
43a -10.5063 44a -2.1515 80.87

12 triplet∆E (eV): 2.71Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
29a -17.7626 44a -2.1515 1.65
37a -13.8914 45a -1.0316 2.52
37a -13.8914 46a -1.0316 1.23
38a -13.8913 45a -1.0316 1.23
38a -13.8913 46a -1.0316 2.52
39a -13.7312 44a -2.1515 16.89
40a -13.2093 44a -2.1515 18.82
41a -12.3171 45a -1.0316 11.32
41a -12.3171 46a -1.0316 5.81
41a -12.3171 55a 1.03

13 triplet∆E (eV): 3.46Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
30a -17.3297 46a -1.0316 1.06
31a -17.3297 45a -1.0316 1.06
35a -14.0846 44a -2.1515 11.15
35a -14.0846 56a 1.32
36a -14.0845 57a 1.32
43a -10.5063 45a -1.0316 66.34
43a -10.5063 46a -1.0316 8.4

14 triplet∆E (eV): 3.46Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
30a -17.3297 45a -1.0316 1.06
31a -17.3297 46a -1.0316 1.06
35a -14.0846 57a 1.32
36a -14.0845 44a -2.1515 11.15
36a -14.0845 56a 1.32
43a -10.5063 45a -1.0316 8.4
43a -10.5063 46a -1.0316 66.34

15 triplet∆E (eV): 3.78Osc. strength : 7.30E-08

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
29a -17.7626 44a -2.1515 3.51
32a -17.0505 45a -1.0316 2.21
32a -17.0505 57a 1.1
33a -17.0504 46a -1.0316 2.21
33a -17.0504 56a 1.1
37a -13.8914 45a -1.0316 2.81
37a -13.8914 46a -1.0316 3.2
37a -13.8914 56a 1.09
37a -13.8914 57a 1.42
38a -13.8913 45a -1.0316 3.2

16 triplet∆E (eV): 3.89Osc. strength : 2.96E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
29a -17.7626 45a -1.0316 1.57
32a -17.0505 44a -2.1515 3.99
32a -17.0505 46a -1.0316 1.2
33a -17.0504 45a -1.0316 1.2
37a -13.8914 44a -2.1515 12.09
37a -13.8914 45a -1.0316 1.6
37a -13.8914 46a -1.0316 3.47
38a -13.8913 44a -2.1515 20.47
38a -13.8913 45a -1.0316 3.47
38a -13.8913 46a -1.0316 1.6

Final results

Total Energy -659.10254128 Eh
Final Single Point Energy -659.00698995 Eh
Nuclear Repulsion 757.98178076 Eh

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