GENERAL INFO

Title: SP_B11biso-goldless_B3LYPD3BJ
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114545
Program: Orca 6.1.x - STABLE
Author: García-Padilla, Eduardo
Formula: C12H13N
Calculation type: Single point
Method: DFT ( b3lyp )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.360749
C1 C3 1.440166
C1 H25 1.086943
C2 C5 1.470285
C2 C21 1.522452
C3 C23 1.362105
C3 H4 1.083204
C5 C6 1.413157
C5 C7 1.411566
C6 C8 1.391652
C6 H9 1.085990
C7 C10 1.396361
C7 H11 1.085721
C8 H13 1.087152
C8 C12 1.400157
C10 H14 1.087148
C10 C12 1.395519
C12 H15 1.086484
N16 C23 1.367871
N16 C17 1.450509
N16 C21 1.466442
C17 H19 1.092860
C17 H18 1.096490
C17 H20 1.102468
C21 H22 1.112774
C21 H26 1.098519
C23 H24 1.086291

Solvation input

CPCM Dielectric -0.01297145067991Eh

Parameters:
Epsilon 8.9300
Refrac 1.4242
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -519.70534026470591 Eh
Nuclear Repulsion 723.71600294242285 Eh
Electronic Energy -1243.39980733057109 Eh
One Electron Energy -2136.83215804571500 Eh
Two Electron Energy 893.43235071514391 Eh
Potential Energy -1036.67266985601282 Eh
Kinetic Energy 516.96732959130691 Eh
Virial Ratio 2.00529629343418

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -4.910824781 4.079181952 -0.831642829
y 2.343067680 -1.902634505 0.440433175
z 3.650437453 -2.931672701 0.718764752
μ [Debye] 3.009894489

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -519.70534026 Eh
Dispersion correction -0.05121006 Eh
Final Single Point Energy -519.75655033 Eh
CPCM Dielectric -0.01297145 Eh
Nuclear Repulsion 723.71600294 Eh

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