GENERAL INFO

Title: Nicotine_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352721
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 1.439796
N1 C6 1.448850
N1 C3 1.454832
N2 C12 1.326224
N2 C10 1.327574
C3 H13 1.102759
C3 C7 1.505763
C3 C4 1.551375
C4 H14 1.090291
C4 C5 1.532294
C4 H15 1.089783
C5 H17 1.089844
C5 H16 1.091475
C5 C6 1.518009
C6 H19 1.103541
C6 H18 1.092676
C7 C10 1.390014
C7 C9 1.390746
C8 H22 1.101446
C8 H20 1.091388
C8 H21 1.091347
C9 C11 1.384942
C9 H23 1.082429
C10 H24 1.086366
C11 C12 1.387180
C11 H25 1.081899
C12 H26 1.084578

Solvation input

CPCM Dielectric -0.01174969Eh

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 -499.03580586 Eh
Nuclear Repulsion 701.01373076 Eh
Electronic Energy -1200.04953661 Eh
One Electron Energy -2064.21780416 Eh
Two Electron Energy 864.16826755 Eh
Potential Energy -995.74093721 Eh
Kinetic Energy 496.70513135 Eh
Virial Ratio 2.00469227
Dispersion correction -0.010034885 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.60526 -10.31996 1.28530
y 0.91265 -0.87621 0.03643
z 0.41132 0.12224 0.53356
μ [Debye] 3.53851

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -499.03580586 Eh
Final Single Point Energy -499.04584074
CPCM Dielectric -0.01174969 Eh
Nuclear Repulsion 701.01373076 Eh
Dispersion correction -0.010034885 Eh

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