GENERAL INFO

Title: Nicotine_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352719
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 C3 1.460264
N1 C6 1.448638
N1 C8 1.439217
N2 C10 1.327156
N2 C12 1.327014
C3 C4 1.534545
C3 C7 1.515576
C3 H13 1.094442
C4 C5 1.542640
C4 H14 1.089942
C4 H15 1.089817
C5 C6 1.529778
C5 H16 1.090010
C5 H17 1.090053
C6 H19 1.092770
C6 H18 1.102224
C7 C9 1.390897
C7 C10 1.394231
C8 H20 1.091813
C8 H22 1.091468
C8 H21 1.099889
C9 H23 1.084175
C9 C11 1.385528
C10 H24 1.085118
C11 H25 1.081766
C11 C12 1.385113
C12 H26 1.084460

Solvation input

CPCM Dielectric -0.01301734Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -499.03205273 Eh
Nuclear Repulsion 712.37855065 Eh
Electronic Energy -1211.41060338 Eh
One Electron Energy -2086.90924202 Eh
Two Electron Energy 875.49863864 Eh
Potential Energy -995.73264784 Eh
Kinetic Energy 496.70059510 Eh
Virial Ratio 2.00469389
Dispersion correction -0.010729974 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.35096 -8.11205 0.23891
y 1.55455 -0.83691 0.71764
z -0.01217 -0.63456 -0.64673
μ [Debye] 2.52950

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -499.03205273 Eh
Final Single Point Energy -499.04278271
CPCM Dielectric -0.01301734 Eh
Nuclear Repulsion 712.37855065 Eh
Dispersion correction -0.010729974 Eh

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