GENERAL INFO

Title: Nicotine_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352718
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 C6 1.448872
N1 C8 1.439370
N1 C3 1.461426
N2 C10 1.326442
N2 C12 1.327083
C3 H13 1.094514
C3 C7 1.514322
C3 C4 1.534000
C4 H14 1.090011
C4 H15 1.089962
C4 C5 1.542725
C5 C6 1.530174
C5 H17 1.090037
C5 H16 1.090192
C6 H19 1.092836
C6 H18 1.102094
C7 C9 1.392167
C7 C10 1.392676
C8 H22 1.091510
C8 H20 1.091859
C8 H21 1.099847
C9 C11 1.386125
C9 H23 1.083031
C10 H24 1.086594
C11 C12 1.385514
C11 H25 1.081798
C12 H26 1.084532

Solvation input

CPCM Dielectric -0.01328305Eh

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 -499.03236017 Eh
Nuclear Repulsion 712.59193253 Eh
Electronic Energy -1211.62429270 Eh
One Electron Energy -2087.23863013 Eh
Two Electron Energy 875.61433743 Eh
Potential Energy -995.73137508 Eh
Kinetic Energy 496.69901491 Eh
Virial Ratio 2.00469770
Dispersion correction -0.010763757 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.24427 -8.49012 0.75415
y 0.54234 -0.96843 -0.42609
z 2.29160 -1.28604 1.00556
μ [Debye] 3.37346

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -499.03236017 Eh
Final Single Point Energy -499.04312393
CPCM Dielectric -0.01328305 Eh
Nuclear Repulsion 712.59193253 Eh
Dispersion correction -0.010763757 Eh

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