GENERAL INFO

Title: Nicotine_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352716
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 1.444642
N1 C6 1.454018
N1 C3 1.459456
N2 C10 1.329956
N2 C12 1.326955
C3 H13 1.104135
C3 C7 1.501457
C3 C4 1.538479
C4 H14 1.089484
C4 C5 1.539146
C4 H15 1.090321
C5 C6 1.523101
C5 H16 1.090211
C5 H17 1.089149
C6 H19 1.102338
C6 H18 1.091387
C7 C10 1.388201
C7 C9 1.391881
C8 H20 1.090516
C8 H22 1.100560
C8 H21 1.090743
C9 H23 1.082780
C9 C11 1.383696
C10 H24 1.085605
C11 H25 1.081419
C11 C12 1.387167
C12 H26 1.083854

Solvation input

CPCM Dielectric -0.01465762Eh

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 -499.03455163 Eh
Nuclear Repulsion 700.62781361 Eh
Electronic Energy -1199.66236523 Eh
One Electron Energy -2063.43954344 Eh
Two Electron Energy 863.77717821 Eh
Potential Energy -995.74513592 Eh
Kinetic Energy 496.71058429 Eh
Virial Ratio 2.00467872
Dispersion correction -0.009921506 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.41637 -10.28192 1.13445
y 0.24806 -0.50280 -0.25474
z 0.46712 0.12552 0.59264
μ [Debye] 3.31711

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -499.03455163 Eh
Final Single Point Energy -499.04447313
CPCM Dielectric -0.01465762 Eh
Nuclear Repulsion 700.62781361 Eh
Dispersion correction -0.009921506 Eh

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