GENERAL INFO

Title: pelargonic-acid_CONF503_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379078
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H18O2
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
O1 H29 0.969649
O1 C11 1.331197
O2 C11 1.206733
C3 H12 1.093769
C3 C4 1.525845
C3 H13 1.095556
C3 C5 1.522943
C4 H15 1.094206
C4 H14 1.096157
C4 C6 1.534395
C5 C7 1.523499
C5 H16 1.095672
C5 H17 1.095598
C6 H18 1.093392
C6 C8 1.527141
C6 H19 1.095635
C7 H20 1.093600
C7 H21 1.093350
C7 C9 1.519793
C8 H22 1.094079
C8 C10 1.521165
C8 H23 1.094734
C9 H24 1.095321
C9 C11 1.501401
C9 H25 1.094710
C10 H26 1.091534
C10 H27 1.090988
C10 H28 1.092121

Solvation input

CPCM Dielectric -0.01736946Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -504.35673372 Eh
Nuclear Repulsion 606.28055160 Eh
Electronic Energy -1110.63728532 Eh
One Electron Energy -1885.53125710 Eh
Two Electron Energy 774.89397178 Eh
Potential Energy -1006.30342525 Eh
Kinetic Energy 501.94669153 Eh
Virial Ratio 2.00480139
Dispersion correction -0.009645508 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.83143 -21.11048 -0.27904
y 11.03698 -10.42012 0.61685
z -1.49643 0.79741 -0.69902
μ [Debye] 2.47352

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35673372 Eh
Final Single Point Energy -504.36637923
CPCM Dielectric -0.01736946 Eh
Nuclear Repulsion 606.2805516 Eh
Dispersion correction -0.009645508 Eh

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