GENERAL INFO

Title: Nicotine_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352720
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 1.439218
N1 C6 1.448320
N1 C3 1.454915
N2 C10 1.326397
N2 C12 1.329034
C3 H13 1.102812
C3 C7 1.506507
C3 C4 1.551283
C4 H14 1.090412
C4 C5 1.532807
C4 H15 1.089998
C5 H17 1.089962
C5 H16 1.091650
C5 C6 1.517832
C6 H19 1.103558
C6 H18 1.092848
C7 C10 1.393327
C7 C9 1.388031
C8 H22 1.101502
C8 H20 1.091529
C8 H21 1.091639
C9 C11 1.386943
C9 H23 1.084244
C10 H24 1.084406
C11 H25 1.081913
C11 C12 1.384641
C12 H26 1.084655

Solvation input

CPCM Dielectric -0.01254353Eh

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 -499.03538441 Eh
Nuclear Repulsion 701.38762065 Eh
Electronic Energy -1200.42300506 Eh
One Electron Energy -2065.05854927 Eh
Two Electron Energy 864.63554421 Eh
Potential Energy -995.73570037 Eh
Kinetic Energy 496.70031596 Eh
Virial Ratio 2.00470116
Dispersion correction -0.010032301 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.64037 -9.86060 0.77978
y 0.34770 -0.63311 -0.28541
z -3.10861 1.62065 -1.48796
μ [Debye] 4.33115

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -499.03538441 Eh
Final Single Point Energy -499.04541671
CPCM Dielectric -0.01254353 Eh
Nuclear Repulsion 701.38762065 Eh
Dispersion correction -0.010032301 Eh

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