GENERAL INFO

Title: NICOTINE_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285864
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H15N2
Calculation type: Geometry optimization Minimum
Method: ( Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 C3 1.527336
N1 C6 1.495047
N1 C8 1.481446
N1 H27 1.020171
N2 C12 1.329364
N2 C10 1.322511
C3 C4 1.543843
C3 C7 1.501796
C3 H13 1.090374
C4 C5 1.538849
C4 H14 1.087842
C4 H15 1.086796
C5 C6 1.517507
C5 H16 1.091083
C5 H17 1.086922
C6 H19 1.090233
C6 H18 1.087943
C7 C10 1.392242
C7 C9 1.389340
C8 H22 1.087472
C8 H21 1.087404
C8 H20 1.087107
C9 C11 1.382720
C9 H23 1.084288
C10 H24 1.089767
C11 C12 1.388153
C11 H25 1.081135
C12 H26 1.083809

Total SCF energy

Value Units
Total Energy -499.40308133 Eh
Nuclear Repulsion 710.16351777 Eh
Electronic Energy -1209.56659910 Eh
One Electron Energy -2067.83833158 Eh
Two Electron Energy 858.27173248 Eh
Potential Energy -996.04344403 Eh
Kinetic Energy 496.64036269 Eh
Virial Ratio 2.00556282
Dispersion correction -0.010907173 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -11.72123 9.26205 -2.45918
y 3.16558 -1.83725 1.32833
z 1.01770 -0.82224 0.19546
μ [Debye] 7.12167

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -499.40308133 Eh
Nuclear Repulsion 710.16351777 Eh
Zero point vibrational energy 0.24415487 Eh
Dispersion correction -0.010907173 Eh

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