GENERAL INFO

Title: /VG|FC 6PPD_N2_C002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504913
Program: Orca 6.0.0 - RELEASE
Author: Hail, Mylena
Formula: C18H25N2
Calculation type: Geometry optimization
Method: TDDFT ( wB97X-D3 no TDA )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 C9 1.350356
N1 C4 1.456954
N1 H44 1.004691
N2 C12 1.477239
N2 H45 1.019963
N2 H38 1.020021
N2 C15 1.482076
C3 H21 1.096505
C3 H22 1.093814
C3 C4 1.526179
C3 C5 1.531701
C4 C6 1.526176
C4 H23 1.093183
C5 H24 1.095863
C5 C8 1.526291
C5 C7 1.526268
C6 H27 1.091143
C6 H26 1.090740
C6 H25 1.090154
C7 H29 1.091304
C7 H28 1.092631
C7 H30 1.090399
C8 H31 1.091585
C8 H33 1.093151
C8 H32 1.090413
C9 C11 1.413347
C9 C10 1.406884
C10 C13 1.381117
C10 H34 1.079534
C11 C14 1.371869
C11 H35 1.082671
C12 C14 1.387554
C12 C13 1.379558
C13 H36 1.085086
C14 H37 1.083606
C15 C16 1.381632
C15 C17 1.379583
C16 C18 1.384348
C16 H39 1.082700
C17 C19 1.387832
C17 H40 1.084325
C18 C20 1.389005
C18 H41 1.081473
C19 H42 1.081384
C19 C20 1.385294
C20 H43 1.081677

Total SCF energy

Value Units
Total Energy -810.32175318223187 Eh
Nuclear Repulsion 1469.07084626412143 Eh
Electronic Energy -2279.39260254901274 Eh
One Electron Energy -3992.84886328730181 Eh
Two Electron Energy 1713.45626073828907 Eh
Potential Energy -1616.72286054165056 Eh
Kinetic Energy 806.40110735941869 Eh
Virial Ratio 2.00486190530622

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment TD-DFT/RPA

NUC ELEC TOTAL
x -26.217303718 28.230749534 2.013445817
y 9.748309838 -9.691281966 0.057027873
z 10.327806929 -11.159357440 -0.831550511
μ [Debye] 5.538957809

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 -29.779198 0.00 0 0.0000
1 0-1A -> 1-1A singlet -29.614999 4.47 36037 277.493 3.35E-02 2.28E-01 -3.70E-01 3.42E-01 5.53E-01
2 0-1A -> 2-1A singlet -29.590724 5.13 41365 241.752 5.03E-01 1.54 -8.64E-01 -9.37E-01 2.00
3 0-1A -> 3-1A singlet -29.575661 5.54 44671 223.861 6.91E-04 -5.92E-02 1.64E-02 -3.62E-02 7.14E-02
4 0-1A -> 4-1A singlet -29.573182 5.61 45215 221.167 1.23E-02 2.96E-01 -1.14E-02 -4.06E-02 2.99E-01
5 0-1A -> 5-1A singlet -29.562394 5.90 47583 210.162 4.30E-03 1.03E-02 -1.18E-01 -1.25E-01 1.72E-01
6 0-1A -> 6-1A singlet -29.549913 6.24 50322 198.722 2.43E-02 2.48E-01 -3.09E-01 -3.96E-02 3.98E-01
7 0-1A -> 7-1A singlet -29.549683 6.25 50372 198.523 9.44E-03 1.66E-01 -1.56E-01 -9.73E-02 2.48E-01
8 0-1A -> 8-1A singlet -29.547495 6.30 50853 196.648 1.37E-03 -8.44E-02 4.24E-02 -1.45E-03 9.44E-02
9 0-1A -> 9-1A singlet -29.535370 6.63 53514 186.870 1.26E-02 -2.72E-01 -1.98E-02 -6.00E-02 2.79E-01
10 0-1A -> 10-1A singlet -29.533331 6.69 53961 185.320 4.38E-01 -9.86E-01 5.12E-01 1.19 1.63

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.47Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.9406 77a -1.5033 2.09
72a -10.9201 73a -2.3129 2.74
72a -10.9201 74a -2.2598 35.74
72a -10.9201 75a -1.9397 21.66
72a -10.9201 76a -1.7262 29.21
72a -10.9201 77a -1.5033 3.61

2 singlet∆E (eV): 5.13Osc. strength : 5.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.9406 76a -1.7262 1.56
72a -10.9201 73a -2.3129 7.96
72a -10.9201 74a -2.2598 1.68
72a -10.9201 75a -1.9397 30.81
72a -10.9201 77a -1.5033 45.29
72a -10.9201 78a -0.9169 4.29

3 singlet∆E (eV): 5.54Osc. strength : 6.91E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -13.3558 74a -2.2598 3.74
69a -13.2406 73a -2.3129 8.78
69a -13.2406 74a -2.2598 18.8
69a -13.2406 75a -1.9397 3.5
69a -13.2406 77a -1.5033 1.02
70a -13.1711 73a -2.3129 31.16
70a -13.1711 74a -2.2598 2.31
70a -13.1711 76a -1.7262 5.12
71a -12.9406 74a -2.2598 8.66
71a -12.9406 76a -1.7262 1.58

4 singlet∆E (eV): 5.61Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -14.2121 73a -2.3129 1.33
70a -13.1711 73a -2.3129 3.4
71a -12.9406 73a -2.3129 1.3
72a -10.9201 73a -2.3129 68.49
72a -10.9201 74a -2.2598 4.79
72a -10.9201 76a -1.7262 1.26
72a -10.9201 77a -1.5033 11.24

5 singlet∆E (eV): 5.90Osc. strength : 4.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -13.2406 73a -2.3129 1.33
72a -10.9201 73a -2.3129 3.83
72a -10.9201 75a -1.9397 26.46
72a -10.9201 76a -1.7262 31.73
72a -10.9201 77a -1.5033 11.27
72a -10.9201 78a -0.9169 1.21
72a -10.9201 79a -0.8719 1.85
72a -10.9201 80a -0.5904 8.14
72a -10.9201 82a -0.2154 1.69
72a -10.9201 87a 1.52

6 singlet∆E (eV): 6.24Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -13.2406 74a -2.2598 1.42
70a -13.1711 73a -2.3129 6.04
70a -13.1711 74a -2.2598 4.34
70a -13.1711 75a -1.9397 1.28
71a -12.9406 73a -2.3129 3.08
72a -10.9201 73a -2.3129 3.62
72a -10.9201 74a -2.2598 36.72
72a -10.9201 75a -1.9397 4.19
72a -10.9201 76a -1.7262 14.68
72a -10.9201 77a -1.5033 10.21

7 singlet∆E (eV): 6.25Osc. strength : 9.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -13.3558 73a -2.3129 3.66
69a -13.2406 73a -2.3129 16.69
69a -13.2406 74a -2.2598 1.62
69a -13.2406 76a -1.7262 3.03
70a -13.1711 74a -2.2598 17.74
70a -13.1711 75a -1.9397 1.46
70a -13.1711 76a -1.7262 1.19
71a -12.9406 73a -2.3129 7.72
71a -12.9406 75a -1.9397 1.3
72a -10.9201 74a -2.2598 11.45

8 singlet∆E (eV): 6.30Osc. strength : 1.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -13.3558 73a -2.3129 1.34
69a -13.2406 73a -2.3129 4.44
69a -13.2406 74a -2.2598 1.04
70a -13.1711 74a -2.2598 6.84
71a -12.9406 73a -2.3129 3.19
72a -10.9201 73a -2.3129 1.6
72a -10.9201 75a -1.9397 3.25
72a -10.9201 76a -1.7262 4.23
72a -10.9201 78a -0.9169 2.7
72a -10.9201 79a -0.8719 32.04

9 singlet∆E (eV): 6.63Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -10.9201 78a -0.9169 35.77
72a -10.9201 79a -0.8719 22.73
72a -10.9201 81a -0.3857 21.01
72a -10.9201 82a -0.2154 5.34
72a -10.9201 95a 1.26

10 singlet∆E (eV): 6.69Osc. strength : 4.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -14.2121 75a -1.9397 1.47
65a -14.2121 76a -1.7262 1.09
69a -13.2406 77a -1.5033 3.12
70a -13.1711 73a -2.3129 3.23
70a -13.1711 77a -1.5033 3.42
71a -12.9406 73a -2.3129 7.01
71a -12.9406 74a -2.2598 26.1
71a -12.9406 76a -1.7262 9.09
71a -12.9406 77a -1.5033 27.47
71a -12.9406 78a -0.9169 1.11

Final results

Total Energy -810.32175318 Eh
Dispersion correction -0.01946775 Eh
Final Single Point Energy -810.17702247 Eh
Nuclear Repulsion 1469.07084626 Eh

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