GENERAL INFO

Title: /VG|FC 77PD_C0292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504914
Program: Orca 6.0.0 - RELEASE
Author: Hail, Mylena
Formula: C20H37N2
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 C17 1.350896
N1 H35 1.004672
N1 C7 1.456231
N2 H36 1.019815
N2 C18 1.467576
N2 H59 1.018927
N2 C8 1.525779
C3 H24 1.095594
C3 C7 1.526789
C3 H23 1.091445
C3 C5 1.528444
C4 H25 1.092886
C4 C8 1.521960
C4 C6 1.527546
C4 H26 1.090788
C5 C9 1.531838
C5 H28 1.094254
C5 H27 1.094319
C6 C10 1.532327
C6 H30 1.093974
C6 H29 1.098934
C7 C11 1.525562
C7 H31 1.093465
C8 C12 1.517389
C8 H32 1.090619
C9 C14 1.526048
C9 H33 1.097137
C9 C13 1.526390
C10 C16 1.525298
C10 H34 1.096861
C10 C15 1.526358
C11 H38 1.091191
C11 H37 1.090279
C11 H39 1.090791
C12 H41 1.091065
C12 H40 1.088717
C12 H42 1.091401
C13 H44 1.092824
C13 H43 1.090746
C13 H45 1.091462
C14 H46 1.091618
C14 H48 1.090915
C14 H47 1.092593
C15 H50 1.093036
C15 H51 1.090670
C15 H49 1.089907
C16 H54 1.092564
C16 H53 1.091942
C16 H52 1.089920
C17 C21 1.407460
C17 C19 1.411633
C18 C22 1.381381
C18 C20 1.387526
C19 H55 1.082653
C19 C20 1.373340
C20 H56 1.084397
C21 C22 1.379946
C21 H57 1.079584
C22 H58 1.084624

Total SCF energy

Value Units
Total Energy -893.81294291338793 Eh
Nuclear Repulsion 1875.12492270905523 Eh
Electronic Energy -2768.93787490972682 Eh
One Electron Energy -4911.84721871016427 Eh
Two Electron Energy 2142.90934380043745 Eh
Potential Energy -1783.03846953730203 Eh
Kinetic Energy 889.22552662391411 Eh
Virial Ratio 2.00515888956415

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment TD-DFT/RPA

NUC ELEC TOTAL
x 3.189901061 -1.391055522 1.798845539
y -17.624825734 19.505519982 1.880694248
z -1.670009730 2.231906043 0.561896312
μ [Debye] 6.767383159

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 -32.847486 0.00 0 0.0000
1 0-1A -> 1-1A singlet -32.682802 4.48 36144 276.675 3.15E-02 -6.15E-02 -4.10E-01 3.39E-01 5.36E-01
2 0-1A -> 2-1A singlet -32.658275 5.15 41527 240.810 4.28E-01 -1.81 -2.36E-01 -2.00E-01 1.84
3 0-1A -> 3-1A singlet -32.631355 5.88 47435 210.817 6.09E-03 2.05E-01 1.39E-04 1.10E-02 2.05E-01
4 0-1A -> 4-1A singlet -32.618365 6.23 50286 198.864 5.17E-03 -1.47E-01 -7.64E-02 -7.82E-02 1.84E-01
5 0-1A -> 5-1A singlet -32.606466 6.56 52898 189.046 7.45E-03 -4.52E-02 -2.10E-01 -1.25E-02 2.15E-01
6 0-1A -> 6-1A singlet -32.600961 6.71 54106 184.825 1.16E-01 -1.43E-01 6.02E-01 -5.70E-01 8.41E-01
7 0-1A -> 7-1A singlet -32.598902 6.76 54558 183.294 1.02E-01 7.84E-01 4.91E-02 -4.30E-03 7.85E-01
8 0-1A -> 8-1A singlet -32.598082 6.79 54738 182.691 5.65E-01 -1.80 -2.76E-01 -2.90E-01 1.84
9 0-1A -> 9-1A singlet -32.596120 6.84 55168 181.265 6.61E-02 -6.00E-01 1.21E-01 -1.39E-01 6.28E-01
10 0-1A -> 10-1A singlet -32.582039 7.22 58259 171.650 3.44E-02 4.33E-01 1.29E-04 8.27E-02 4.41E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.48Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -12.9511 86a -1.8504 1.17
83a -12.9511 87a -1.4363 2.94
84a -10.8740 85a -1.9146 76.29
84a -10.8740 86a -1.8504 15.76

2 singlet∆E (eV): 5.15Osc. strength : 4.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -12.9511 85a -1.9146 3.66
84a -10.8740 85a -1.9146 7.43
84a -10.8740 86a -1.8504 32.2
84a -10.8740 87a -1.4363 49.48
84a -10.8740 88a -1.1439 1.08
84a -10.8740 89a -0.8730 1.07

3 singlet∆E (eV): 5.88Osc. strength : 6.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -13.9631 86a -1.8504 1.01
84a -10.8740 85a -1.9146 6.26
84a -10.8740 86a -1.8504 34.99
84a -10.8740 87a -1.4363 34.86
84a -10.8740 89a -0.8730 7.55
84a -10.8740 90a -0.6002 6.25
84a -10.8740 92a -0.4038 1.06

4 singlet∆E (eV): 6.23Osc. strength : 5.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.8740 86a -1.8504 6.57
84a -10.8740 88a -1.1439 23.56
84a -10.8740 89a -0.8730 29.67
84a -10.8740 91a -0.4228 2.52
84a -10.8740 92a -0.4038 19.93
84a -10.8740 93a -0.1988 2.08
84a -10.8740 96a 1.85

5 singlet∆E (eV): 6.56Osc. strength : 7.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -12.9511 87a -1.4363 1.19
84a -10.8740 85a -1.9146 1.72
84a -10.8740 88a -1.1439 26.09
84a -10.8740 89a -0.8730 40.38
84a -10.8740 90a -0.6002 4.89
84a -10.8740 91a -0.4228 3.16
84a -10.8740 92a -0.4038 5
84a -10.8740 94a -0.0492 1.25
84a -10.8740 95a 0.0330 3.05
84a -10.8740 96a 1.52

6 singlet∆E (eV): 6.71Osc. strength : 1.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -14.1588 85a -1.9146 1.68
79a -13.9631 85a -1.9146 3.78
83a -12.9511 85a -1.9146 3.46
83a -12.9511 86a -1.8504 30.91
83a -12.9511 87a -1.4363 41.5
84a -10.8740 85a -1.9146 3.78
84a -10.8740 89a -0.8730 1.06
84a -10.8740 91a -0.4228 1.06

7 singlet∆E (eV): 6.76Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -12.9511 85a -1.9146 19.64
83a -12.9511 86a -1.8504 1
84a -10.8740 86a -1.8504 1.56
84a -10.8740 87a -1.4363 1.02
84a -10.8740 88a -1.1439 12.31
84a -10.8740 91a -0.4228 35.9
84a -10.8740 92a -0.4038 2.74
84a -10.8740 96a 2.49
84a -10.8740 97a 2.24
84a -10.8740 98a 1.76

8 singlet∆E (eV): 6.79Osc. strength : 5.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -12.9511 85a -1.9146 50.78
83a -12.9511 86a -1.8504 8.02
84a -10.8740 88a -1.1439 14.19
84a -10.8740 90a -0.6002 2.08
84a -10.8740 91a -0.4228 3.12
84a -10.8740 92a -0.4038 9.03
84a -10.8740 97a 1.26

9 singlet∆E (eV): 6.84Osc. strength : 6.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -12.9511 85a -1.9146 5.95
83a -12.9511 86a -1.8504 3.17
84a -10.8740 87a -1.4363 2.92
84a -10.8740 88a -1.1439 9.82
84a -10.8740 89a -0.8730 2.94
84a -10.8740 90a -0.6002 2.84
84a -10.8740 91a -0.4228 20.9
84a -10.8740 92a -0.4038 28.95
84a -10.8740 94a -0.0492 2.06
84a -10.8740 98a 3.47

10 singlet∆E (eV): 7.22Osc. strength : 3.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.8740 90a -0.6002 11.83
84a -10.8740 91a -0.4228 1.35
84a -10.8740 92a -0.4038 3.25
84a -10.8740 93a -0.1988 9.3
84a -10.8740 94a -0.0492 45.31
84a -10.8740 95a 0.0330 5.29
84a -10.8740 96a 2.6
84a -10.8740 97a 1.23
84a -10.8740 100a 1.26
84a -10.8740 101a 1.27

Final results

Total Energy -893.81294291 Eh
Dispersion correction -0.02817788 Eh
Final Single Point Energy -893.67643719 Eh
Nuclear Repulsion 1875.12492271 Eh

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