GENERAL INFO

Title: /VG|FC 6PPD_N1_C000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504912
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 H45 1.019917
N1 C4 1.522894
N1 H25 1.019765
N1 C9 1.467656
N2 C15 1.421416
N2 H39 1.004279
N2 C12 1.362291
C3 H21 1.095841
C3 H22 1.093063
C3 C5 1.534702
C3 C4 1.522652
C4 H23 1.090092
C4 C6 1.514072
C5 H24 1.100499
C5 C7 1.526738
C5 C8 1.527223
C6 H28 1.088545
C6 H27 1.092607
C6 H26 1.088782
C7 H30 1.090690
C7 H31 1.089493
C7 H29 1.091940
C8 H32 1.092136
C8 H33 1.093122
C8 H34 1.089375
C9 C10 1.385602
C9 C11 1.382148
C10 C13 1.375606
C10 H35 1.084362
C11 H36 1.084594
C11 C14 1.379589
C12 C14 1.403954
C12 C13 1.407270
C13 H37 1.082617
C14 H38 1.080212
C15 C16 1.389770
C15 C17 1.388194
C16 C18 1.385201
C16 H40 1.082964
C17 H41 1.083086
C17 C19 1.386484
C18 H42 1.082200
C18 C20 1.387489
C19 H43 1.082076
C19 C20 1.386114
C20 H44 1.081907

Total SCF energy

Value Units
Total Energy -810.33251666413014 Eh
Nuclear Repulsion 1459.80782427227973 Eh
Electronic Energy -2270.14034195048589 Eh
One Electron Energy -3974.01993692259339 Eh
Two Electron Energy 1703.87959497210727 Eh
Potential Energy -1616.74090549929610 Eh
Kinetic Energy 806.40838883516597 Eh
Virial Ratio 2.00486617932464

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment TD-DFT/RPA

NUC ELEC TOTAL
x -32.839145675 31.640533612 -1.198612064
y -13.273104341 12.465293740 -0.807810601
z 8.562182272 -8.291338515 0.270843756
μ [Debye] 3.737899717

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 -29.779593 0.00 0 0.0000
1 0-1A -> 1-1A singlet -29.614379 4.50 36260 275.787 2.08E-02 2.09E-01 -3.51E-01 1.49E-01 4.35E-01
2 0-1A -> 2-1A singlet -29.597593 4.95 39944 250.351 5.94E-01 -2.03 -8.26E-01 2.98E-01 2.21
3 0-1A -> 3-1A singlet -29.582540 5.36 43248 231.227 3.00E-03 -1.15E-01 -1.62E-02 -9.59E-02 1.51E-01
4 0-1A -> 4-1A singlet -29.564213 5.86 47270 211.551 1.14E-02 1.18E-01 -1.85E-01 1.77E-01 2.82E-01
5 0-1A -> 5-1A singlet -29.559961 5.98 48203 207.456 2.22E-03 -9.59E-02 -4.24E-02 6.47E-02 1.23E-01
6 0-1A -> 6-1A singlet -29.549180 6.27 50570 197.749 6.09E-03 1.67E-01 3.73E-02 1.01E-01 1.99E-01
7 0-1A -> 7-1A singlet -29.544089 6.41 51687 193.474 1.26E-01 6.96E-01 -8.21E-02 -5.62E-01 8.98E-01
8 0-1A -> 8-1A singlet -29.539987 6.52 52587 190.162 2.56E-01 1.05 4.03E-01 -5.66E-01 1.26
9 0-1A -> 9-1A singlet -29.537522 6.59 53128 188.226 9.81E-02 6.11E-01 1.94E-03 4.83E-01 7.80E-01
10 0-1A -> 10-1A singlet -29.535813 6.63 53503 186.906 4.28E-01 1.51 5.82E-01 5.66E-03 1.62

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.50Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -13.0247 74a -1.8783 1.88
69a -13.0247 75a -1.5948 2.14
70a -12.0577 73a -1.9978 8.3
70a -12.0577 74a -1.8783 1.22
72a -10.7698 73a -1.9978 73.6
72a -10.7698 74a -1.8783 9.47

2 singlet∆E (eV): 4.95Osc. strength : 5.94E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -13.0247 73a -1.9978 2.13
70a -12.0577 74a -1.8783 2.46
70a -12.0577 75a -1.5948 1.34
70a -12.0577 80a -0.6333 1.22
72a -10.7698 73a -1.9978 5.51
72a -10.7698 74a -1.8783 40.24
72a -10.7698 75a -1.5948 39.77
72a -10.7698 77a -0.9558 1.47
72a -10.7698 80a -0.6333 1.14

3 singlet∆E (eV): 5.36Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.0577 73a -1.9978 1.03
70a -12.0577 74a -1.8783 1.16
70a -12.0577 78a -0.7121 12.27
70a -12.0577 79a -0.6444 1.92
71a -11.7430 73a -1.9978 2.78
71a -11.7430 74a -1.8783 1.45
71a -11.7430 75a -1.5948 4.92
71a -11.7430 77a -0.9558 1.96
71a -11.7430 78a -0.7121 1.78
71a -11.7430 80a -0.6333 19.15

4 singlet∆E (eV): 5.86Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -13.0247 73a -1.9978 2.31
69a -13.0247 74a -1.8783 1.72
70a -12.0577 73a -1.9978 3.4
70a -12.0577 74a -1.8783 2.43
71a -11.7430 78a -0.7121 8.13
71a -11.7430 79a -0.6444 1.22
72a -10.7698 74a -1.8783 5.75
72a -10.7698 75a -1.5948 1.87
72a -10.7698 76a -1.0840 4.65
72a -10.7698 77a -0.9558 6.62

5 singlet∆E (eV): 5.98Osc. strength : 2.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.0577 74a -1.8783 3
70a -12.0577 75a -1.5948 4.81
72a -10.7698 73a -1.9978 2.69
72a -10.7698 74a -1.8783 20.4
72a -10.7698 75a -1.5948 33.72
72a -10.7698 76a -1.0840 7.44
72a -10.7698 77a -0.9558 3.12
72a -10.7698 78a -0.7121 2.15
72a -10.7698 79a -0.6444 9.54
72a -10.7698 81a -0.3533 1.24

6 singlet∆E (eV): 6.27Osc. strength : 6.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.0577 73a -1.9978 1.91
70a -12.0577 75a -1.5948 5.74
70a -12.0577 76a -1.0840 1.69
70a -12.0577 77a -0.9558 1.94
70a -12.0577 80a -0.6333 2.28
71a -11.7430 78a -0.7121 9.03
71a -11.7430 79a -0.6444 1.16
72a -10.7698 73a -1.9978 1.74
72a -10.7698 74a -1.8783 5.1
72a -10.7698 75a -1.5948 4.74

7 singlet∆E (eV): 6.41Osc. strength : 1.26E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -14.9079 73a -1.9978 1.21
68a -14.2136 73a -1.9978 1.69
69a -13.0247 73a -1.9978 7.11
69a -13.0247 74a -1.8783 9.4
69a -13.0247 75a -1.5948 10.25
69a -13.0247 80a -0.6333 1.42
70a -12.0577 73a -1.9978 13.08
70a -12.0577 74a -1.8783 1.97
70a -12.0577 78a -0.7121 1.32
71a -11.7430 73a -1.9978 3

8 singlet∆E (eV): 6.52Osc. strength : 2.56E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -13.0247 73a -1.9978 1.67
69a -13.0247 74a -1.8783 9.18
69a -13.0247 75a -1.5948 4.26
70a -12.0577 73a -1.9978 5.17
70a -12.0577 74a -1.8783 4.13
70a -12.0577 80a -0.6333 3.08
71a -11.7430 73a -1.9978 11.65
71a -11.7430 78a -0.7121 16.43
71a -11.7430 79a -0.6444 1.19
71a -11.7430 80a -0.6333 2.31

9 singlet∆E (eV): 6.59Osc. strength : 9.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -14.2136 78a -0.7121 1.1
69a -13.0247 73a -1.9978 5.1
70a -12.0577 73a -1.9978 11.69
70a -12.0577 78a -0.7121 1.5
70a -12.0577 80a -0.6333 4.48
71a -11.7430 74a -1.8783 5
71a -11.7430 75a -1.5948 5.05
71a -11.7430 78a -0.7121 10.64
71a -11.7430 79a -0.6444 2.07
71a -11.7430 80a -0.6333 5.69

10 singlet∆E (eV): 6.63Osc. strength : 4.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -13.0247 73a -1.9978 37.02
69a -13.0247 74a -1.8783 2.26
70a -12.0577 73a -1.9978 4.71
70a -12.0577 74a -1.8783 11.07
70a -12.0577 75a -1.5948 10.54
71a -11.7430 73a -1.9978 2.31
71a -11.7430 78a -0.7121 1.3
72a -10.7698 74a -1.8783 1.4
72a -10.7698 75a -1.5948 3.25
72a -10.7698 77a -0.9558 1.13

Final results

Total Energy -810.33251666 Eh
Dispersion correction -0.01980778 Eh
Final Single Point Energy -810.18711024 Eh
Nuclear Repulsion 1459.80782427 Eh

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