GENERAL INFO

Title: Nicotine_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352714
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 C3 1.465769
N1 C6 1.452915
N1 C8 1.442974
N2 C10 1.329223
N2 C12 1.328155
C3 C4 1.532112
C3 C7 1.514646
C3 H13 1.093311
C4 C5 1.542681
C4 H14 1.089493
C4 H15 1.089413
C5 C6 1.528661
C5 H16 1.089660
C5 H17 1.089481
C6 H19 1.091809
C6 H18 1.101360
C7 C9 1.391187
C7 C10 1.392667
C8 H21 1.090944
C8 H20 1.090697
C8 H22 1.098536
C9 H23 1.083916
C9 C11 1.384952
C10 H24 1.084490
C11 H25 1.081415
C11 C12 1.384652
C12 H26 1.083789

Solvation input

CPCM Dielectric -0.01515545Eh

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 -499.03083831 Eh
Nuclear Repulsion 713.74685745 Eh
Electronic Energy -1212.77769576 Eh
One Electron Energy -2089.63773908 Eh
Two Electron Energy 876.86004332 Eh
Potential Energy -995.74023987 Eh
Kinetic Energy 496.70940156 Eh
Virial Ratio 2.00467363
Dispersion correction -0.010748651 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.14854 -7.96404 0.18450
y 1.87745 -1.14944 0.72800
z -0.16222 -0.53134 -0.69356
μ [Debye] 2.59843

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -499.03083831 Eh
Final Single Point Energy -499.04158696
CPCM Dielectric -0.01515545 Eh
Nuclear Repulsion 713.74685745 Eh
Dispersion correction -0.010748651 Eh

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