GENERAL INFO

Title: Nicotine_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352723
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H14N2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 C8 1.437870
N1 C6 1.444875
N1 C3 1.451897
N2 C12 1.323762
N2 C10 1.324959
C3 H13 1.104511
C3 C7 1.505132
C3 C4 1.551662
C4 H14 1.090367
C4 C5 1.533052
C4 H15 1.089412
C5 H17 1.089595
C5 H16 1.090995
C5 C6 1.519012
C6 H19 1.104334
C6 H18 1.092482
C7 C10 1.389670
C7 C9 1.389506
C8 H22 1.101715
C8 H20 1.090682
C8 H21 1.090587
C9 C11 1.383983
C9 H23 1.082717
C10 H24 1.086952
C11 C12 1.387988
C11 H25 1.081779
C12 H26 1.084619

Total SCF energy

Value Units
Total Energy -499.02296769 Eh
Nuclear Repulsion 701.88971783 Eh
Electronic Energy -1200.91268552 Eh
One Electron Energy -2065.77775073 Eh
Two Electron Energy 864.86506521 Eh
Potential Energy -995.74664175 Eh
Kinetic Energy 496.72367407 Eh
Virial Ratio 2.00462892
Dispersion correction -0.010083169 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.55287 -10.58286 0.97001
y 0.94398 -0.89039 0.05359
z 0.50377 -0.05369 0.45008
μ [Debye] 2.72145

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -499.02296769 Eh
Final Single Point Energy -499.03305086
Nuclear Repulsion 701.88971783 Eh
Dispersion correction -0.010083169 Eh

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