GENERAL INFO

Title: pelargonic-acid_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379024
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 0.969687
O1 C11 1.333647
O2 C11 1.209155
C3 H13 1.095336
C3 C4 1.522828
C3 H12 1.095306
C3 C5 1.523101
C4 H15 1.095377
C4 C6 1.523159
C4 H14 1.095405
C5 H17 1.095139
C5 H16 1.095128
C5 C7 1.522710
C6 H18 1.095573
C6 H19 1.095539
C6 C8 1.523204
C7 C9 1.519519
C7 H20 1.093257
C7 H21 1.093294
C8 H22 1.094230
C8 H23 1.094244
C8 C10 1.521358
C9 H24 1.094455
C9 H25 1.094660
C9 C11 1.500435
C10 H28 1.090790
C10 H26 1.091758
C10 H27 1.091786

Solvation input

CPCM Dielectric -0.02126856Eh

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 -504.35417825 Eh
Nuclear Repulsion 591.25241740 Eh
Electronic Energy -1095.60659565 Eh
One Electron Energy -1855.49577493 Eh
Two Electron Energy 759.88917928 Eh
Potential Energy -1006.30015545 Eh
Kinetic Energy 501.94597719 Eh
Virial Ratio 2.00479773
Dispersion correction -0.008816105 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.93612 -25.18570 -0.24958
y 9.82738 -9.17142 0.65597
z 2.40353 -1.62409 0.77943
μ [Debye] 2.66597

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35417825 Eh
Final Single Point Energy -504.36299436
CPCM Dielectric -0.02126856 Eh
Nuclear Repulsion 591.2524174 Eh
Dispersion correction -0.008816105 Eh

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