GENERAL INFO

Title: Nicotine_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352722
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 1.437076
N1 C6 1.444262
N1 C3 1.450647
N2 C10 1.323596
N2 C12 1.325812
C3 H13 1.105315
C3 C7 1.505566
C3 C4 1.551465
C4 H14 1.090306
C4 C5 1.533468
C4 H15 1.089351
C5 H17 1.089532
C5 H16 1.090693
C5 C6 1.519474
C6 H19 1.104592
C6 H18 1.092372
C7 C10 1.393746
C7 C9 1.386541
C8 H22 1.102088
C8 H20 1.090457
C8 H21 1.090475
C9 C11 1.386026
C9 H23 1.084152
C10 H24 1.084420
C11 H25 1.081478
C11 C12 1.385398
C12 H26 1.084447

Total SCF energy

Value Units
Total Energy -499.02213696 Eh
Nuclear Repulsion 702.28547020 Eh
Electronic Energy -1201.30760716 Eh
One Electron Energy -2066.61353633 Eh
Two Electron Energy 865.30592917 Eh
Potential Energy -995.74850252 Eh
Kinetic Energy 496.72636556 Eh
Virial Ratio 2.00462180
Dispersion correction -0.010076513 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.55942 -9.96374 0.59568
y 0.34079 -0.52721 -0.18642
z -3.00150 2.05094 -0.95056
μ [Debye] 2.89045

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -499.02213696 Eh
Final Single Point Energy -499.03221347
Nuclear Repulsion 702.2854702 Eh
Dispersion correction -0.010076513 Eh

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