GENERAL INFO

Title: pelargonic-acid_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379099
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 0.969581
O1 C11 1.331335
O2 C11 1.206705
C3 H13 1.095571
C3 C4 1.523317
C3 H12 1.095534
C3 C5 1.523525
C4 H15 1.095654
C4 C6 1.523626
C4 H14 1.095689
C5 H17 1.095498
C5 H16 1.095480
C5 C7 1.523296
C6 H18 1.095810
C6 H19 1.095769
C6 C8 1.523594
C7 C9 1.519706
C7 H20 1.093467
C7 H21 1.093514
C8 H22 1.094577
C8 H23 1.094598
C8 C10 1.521289
C9 H24 1.094851
C9 H25 1.095055
C9 C11 1.501845
C10 H28 1.091217
C10 H26 1.092051
C10 H27 1.092080

Solvation input

CPCM Dielectric -0.01745115Eh

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 -504.36171730 Eh
Nuclear Repulsion 591.19631880 Eh
Electronic Energy -1095.55803610 Eh
One Electron Energy -1855.36143876 Eh
Two Electron Energy 759.80340266 Eh
Potential Energy -1006.30934531 Eh
Kinetic Energy 501.94762801 Eh
Virial Ratio 2.00480944
Dispersion correction -0.008817824 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.94295 -25.17578 -0.23283
y 9.83189 -9.22332 0.60857
z 2.40766 -1.68268 0.72498
μ [Debye] 2.47766

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.3617173 Eh
Final Single Point Energy -504.37053513
CPCM Dielectric -0.01745115 Eh
Nuclear Repulsion 591.1963188 Eh
Dispersion correction -0.008817824 Eh

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