GENERAL INFO

Title: /VG|FC DPPD_C0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504918
Program: Orca 6.0.0 - RELEASE
Author: Hail, Mylena
Formula: C18H17N2
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 C3 1.477873
N1 C9 1.481995
N1 H25 1.020023
N1 H37 1.020002
N2 C4 1.360901
N2 H26 1.004310
N2 C10 1.422738
C3 C5 1.380621
C3 C7 1.385600
C4 C8 1.409049
C4 C6 1.403512
C5 H21 1.084990
C5 C6 1.380390
C6 H22 1.080211
C7 C8 1.374155
C7 H23 1.083485
C8 H24 1.082627
C9 C11 1.379575
C9 C13 1.381694
C10 C12 1.387993
C10 C14 1.389562
C11 C15 1.387841
C11 H27 1.084321
C12 C16 1.386592
C12 H28 1.083015
C13 H29 1.082744
C13 C17 1.384326
C14 H30 1.082996
C14 C18 1.385235
C15 H31 1.081380
C15 C19 1.385257
C16 H32 1.082065
C16 C20 1.386146
C17 H33 1.081471
C17 C19 1.389016
C18 C20 1.387554
C18 H34 1.082176
C19 H35 1.081674
C20 H36 1.081936

Total SCF energy

Value Units
Total Energy -805.47403499161680 Eh
Nuclear Repulsion 1352.95785663653191 Eh
Electronic Energy -2158.43189626830008 Eh
One Electron Energy -3756.08709909140907 Eh
Two Electron Energy 1597.65520282310877 Eh
Potential Energy -1607.26302226393545 Eh
Kinetic Energy 801.78898727231865 Eh
Virial Ratio 2.00459603184603

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment TD-DFT/RPA

NUC ELEC TOTAL
x 1.699379223 -1.203885088 0.495494135
y 1.710071816 -0.482172796 1.227899020
z 0.533533010 0.600409776 1.133942786
μ [Debye] 4.431103180

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 -29.601045 0.00 0 0.0000
1 0-1A -> 1-1A singlet -29.435988 4.49 36226 276.050 2.28E-02 -3.57E-01 2.62E-01 -1.06E-01 4.55E-01
2 0-1A -> 2-1A singlet -29.418518 4.97 40060 249.628 6.20E-01 -5.51E-01 -2.03 -8.17E-01 2.25
3 0-1A -> 3-1A singlet -29.403076 5.39 43449 230.157 3.29E-03 -3.94E-02 1.25E-01 8.72E-02 1.57E-01
4 0-1A -> 4-1A singlet -29.397337 5.54 44708 223.674 1.78E-03 -4.32E-02 8.24E-02 6.66E-02 1.14E-01
5 0-1A -> 5-1A singlet -29.392413 5.68 45789 218.394 5.77E-03 1.03E-01 -1.42E-02 -1.74E-01 2.03E-01
6 0-1A -> 6-1A singlet -29.385633 5.86 47277 211.520 8.62E-03 2.26E-01 -9.28E-02 1.84E-03 2.45E-01
7 0-1A -> 7-1A singlet -29.381275 5.98 48234 207.325 4.92E-03 1.24E-01 8.79E-02 -1.02E-01 1.83E-01
8 0-1A -> 8-1A singlet -29.371301 6.25 50423 198.325 4.62E-04 -7.97E-03 1.77E-02 -5.13E-02 5.49E-02
9 0-1A -> 9-1A singlet -29.369480 6.30 50823 196.765 5.84E-02 -6.09E-04 6.09E-01 8.62E-02 6.15E-01
10 0-1A -> 10-1A singlet -29.368757 6.32 50981 196.153 6.39E-03 6.76E-02 -1.86E-01 -4.46E-02 2.03E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.49Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -13.0198 71a -2.0336 1.46
65a -13.0198 73a -1.6472 1.68
66a -12.0619 70a -2.3074 3.94
66a -12.0619 71a -2.0336 2.58
66a -12.0619 72a -1.7776 2.14
68a -10.8542 69a -2.3530 1.86
68a -10.8542 70a -2.3074 33.76
68a -10.8542 71a -2.0336 24.65
68a -10.8542 72a -1.7776 19.69
68a -10.8542 73a -1.6472 3.28

2 singlet∆E (eV): 4.97Osc. strength : 6.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -12.0619 71a -2.0336 1.63
66a -12.0619 73a -1.6472 1.68
66a -12.0619 77a -0.7048 1.09
68a -10.8542 69a -2.3530 5.51
68a -10.8542 70a -2.3074 2.55
68a -10.8542 71a -2.0336 31.16
68a -10.8542 73a -1.6472 42.64
68a -10.8542 74a -0.9582 4.41

3 singlet∆E (eV): 5.39Osc. strength : 3.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -12.0619 73a -1.6472 1.37
66a -12.0619 76a -0.7445 10.21
66a -12.0619 77a -0.7048 4.93
67a -11.7777 71a -2.0336 3.55
67a -11.7777 73a -1.6472 3.54
67a -11.7777 74a -0.9582 4.09
67a -11.7777 75a -0.9134 2.92
67a -11.7777 76a -0.7445 8.63
67a -11.7777 77a -0.7048 9.68
67a -11.7777 79a -0.2689 2.36

4 singlet∆E (eV): 5.54Osc. strength : 1.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -13.3023 69a -2.3530 4.44
63a -13.3023 70a -2.3074 23.62
63a -13.3023 71a -2.0336 4.68
63a -13.3023 72a -1.7776 1.24
63a -13.3023 73a -1.6472 2.08
64a -13.2150 69a -2.3530 37.22
64a -13.2150 72a -1.7776 4.8
65a -13.0198 69a -2.3530 1.17
65a -13.0198 70a -2.3074 7.95
65a -13.0198 72a -1.7776 1.56

5 singlet∆E (eV): 5.68Osc. strength : 5.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -13.3023 69a -2.3530 1.22
64a -13.2150 69a -2.3530 1.02
66a -12.0619 69a -2.3530 9.92
68a -10.8542 69a -2.3530 64.57
68a -10.8542 70a -2.3074 4.55
68a -10.8542 72a -1.7776 1.78
68a -10.8542 73a -1.6472 6.92

6 singlet∆E (eV): 5.86Osc. strength : 8.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -13.0198 70a -2.3074 1.45
66a -12.0619 71a -2.0336 5.49
67a -11.7777 76a -0.7445 5.85
67a -11.7777 77a -0.7048 2.74
68a -10.8542 70a -2.3074 1.11
68a -10.8542 71a -2.0336 4.28
68a -10.8542 72a -1.7776 4.18
68a -10.8542 74a -0.9582 4.85
68a -10.8542 75a -0.9134 12.6
68a -10.8542 76a -0.7445 13.38

7 singlet∆E (eV): 5.98Osc. strength : 4.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -13.3023 69a -2.3530 2.36
64a -13.2150 70a -2.3074 1.18
66a -12.0619 71a -2.0336 1.02
66a -12.0619 72a -1.7776 4.69
66a -12.0619 73a -1.6472 2.48
68a -10.8542 69a -2.3530 1.93
68a -10.8542 71a -2.0336 11.96
68a -10.8542 72a -1.7776 28.21
68a -10.8542 73a -1.6472 11.57
68a -10.8542 75a -0.9134 8.43

8 singlet∆E (eV): 6.25Osc. strength : 4.62E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -13.3023 69a -2.3530 24.04
63a -13.3023 70a -2.3074 1.08
63a -13.3023 72a -1.7776 2.98
64a -13.2150 69a -2.3530 1.65
64a -13.2150 70a -2.3074 23.71
64a -13.2150 71a -2.0336 3.35
64a -13.2150 72a -1.7776 1.6
64a -13.2150 73a -1.6472 1.67
65a -13.0198 69a -2.3530 10.68
65a -13.0198 70a -2.3074 1.5

9 singlet∆E (eV): 6.30Osc. strength : 5.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -13.2150 69a -2.3530 3.74
65a -13.0198 71a -2.0336 2.32
66a -12.0619 70a -2.3074 1.99
66a -12.0619 72a -1.7776 3.42
66a -12.0619 73a -1.6472 1.98
68a -10.8542 69a -2.3530 2.99
68a -10.8542 70a -2.3074 42.61
68a -10.8542 71a -2.0336 3.63
68a -10.8542 72a -1.7776 16.92
68a -10.8542 73a -1.6472 10.19

10 singlet∆E (eV): 6.32Osc. strength : 6.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -13.3023 69a -2.3530 4.01
64a -13.2150 70a -2.3074 4.98
65a -13.0198 69a -2.3530 2.51
66a -12.0619 71a -2.0336 1.63
66a -12.0619 72a -1.7776 1.52
66a -12.0619 73a -1.6472 3.83
66a -12.0619 74a -0.9582 1.13
66a -12.0619 75a -0.9134 3.5
66a -12.0619 76a -0.7445 1.25
66a -12.0619 77a -0.7048 2.11

Final results

Total Energy -805.47403499 Eh
Dispersion correction -0.01503925 Eh
Final Single Point Energy -805.32401785 Eh
Nuclear Repulsion 1352.95785664 Eh

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