GENERAL INFO

Title: Nicotine_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352715
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 1.444177
N1 C6 1.452906
N1 C3 1.458809
N2 C12 1.330906
N2 C10 1.326349
C3 H13 1.103931
C3 C7 1.502420
C3 C4 1.540171
C4 H14 1.088945
C4 C5 1.538538
C4 H15 1.089859
C5 C6 1.522425
C5 H16 1.089890
C5 H17 1.088897
C6 H19 1.102514
C6 H18 1.091373
C7 C9 1.387067
C7 C10 1.392814
C8 H20 1.090471
C8 H22 1.100554
C8 H21 1.090680
C9 C11 1.387780
C9 H23 1.083625
C10 H24 1.083975
C11 C12 1.382920
C11 H25 1.081299
C12 H26 1.083694

Solvation input

CPCM Dielectric -0.01532001Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -499.03371783 Eh
Nuclear Repulsion 701.05641391 Eh
Electronic Energy -1200.09013174 Eh
One Electron Energy -2064.37104356 Eh
Two Electron Energy 864.28091181 Eh
Potential Energy -995.75074047 Eh
Kinetic Energy 496.71702264 Eh
Virial Ratio 2.00466401
Dispersion correction -0.009936899 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.75316 -9.94667 0.80648
y 0.64488 -0.77404 -0.12915
z -3.16346 1.55387 -1.60959
μ [Debye] 4.58783

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -499.03371783 Eh
Final Single Point Energy -499.04365473
CPCM Dielectric -0.01532001 Eh
Nuclear Repulsion 701.05641391 Eh
Dispersion correction -0.009936899 Eh

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