GENERAL INFO

Title: pelargonic-acid_CONF124_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379057
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 C11 1.331198
O1 H29 0.969848
O2 C11 1.210357
C3 H12 1.094605
C3 C4 1.524442
C3 C5 1.523647
C3 H13 1.095666
C4 C6 1.526823
C4 H15 1.094503
C4 H14 1.094547
C5 C7 1.523934
C5 H16 1.095020
C5 H17 1.094666
C6 C8 1.526824
C6 H19 1.094497
C6 H18 1.094558
C7 C9 1.522607
C7 H20 1.092257
C7 H21 1.092566
C8 H23 1.093314
C8 C10 1.521949
C8 H22 1.093414
C9 H24 1.091434
C9 C11 1.501523
C9 H25 1.095771
C10 H28 1.090812
C10 H27 1.090965
C10 H26 1.092068

Solvation input

CPCM Dielectric -0.02089490Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -504.35162289 Eh
Nuclear Repulsion 619.32901421 Eh
Electronic Energy -1123.68063710 Eh
One Electron Energy -1911.83726686 Eh
Two Electron Energy 788.15662976 Eh
Potential Energy -1006.29813009 Eh
Kinetic Energy 501.94650720 Eh
Virial Ratio 2.00479158
Dispersion correction -0.009971442 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.99895 -17.72289 -0.72394
y 10.66650 -10.00554 0.66096
z 1.68399 -1.97381 -0.28981
μ [Debye] 2.59830

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35162289 Eh
Final Single Point Energy -504.36159433
CPCM Dielectric -0.0208949 Eh
Nuclear Repulsion 619.32901421 Eh
Dispersion correction -0.009971442 Eh

Report data Creative Commons License
This HTML file Creative Commons License