GENERAL INFO

Title: pelargonic-acid_CONF306_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379022
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 1.332624
O1 H29 0.969937
O2 C11 1.210357
C3 H12 1.094453
C3 C4 1.523816
C3 C5 1.526145
C3 H13 1.094952
C4 H14 1.096212
C4 C6 1.524232
C4 H15 1.093997
C5 C7 1.525323
C5 H17 1.094020
C5 H16 1.094118
C6 H19 1.094572
C6 H18 1.095891
C6 C8 1.526094
C7 H20 1.092758
C7 H21 1.092263
C7 C9 1.533673
C8 H22 1.094633
C8 C10 1.522335
C8 H23 1.093209
C9 H25 1.090647
C9 C11 1.498095
C9 H24 1.091479
C10 H27 1.090889
C10 H26 1.090773
C10 H28 1.092171

Solvation input

CPCM Dielectric -0.02104067Eh

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 -504.34978173 Eh
Nuclear Repulsion 628.40077532 Eh
Electronic Energy -1132.75055705 Eh
One Electron Energy -1929.51789341 Eh
Two Electron Energy 796.76733636 Eh
Potential Energy -1006.29653828 Eh
Kinetic Energy 501.94675655 Eh
Virial Ratio 2.00478741
Dispersion correction -0.010316574 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.26641 -15.19963 1.06677
y 10.39725 -10.11548 0.28177
z 1.82933 -1.58082 0.24851
μ [Debye] 2.87477

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34978173 Eh
Final Single Point Energy -504.3600983
CPCM Dielectric -0.02104067 Eh
Nuclear Repulsion 628.40077532 Eh
Dispersion correction -0.010316574 Eh

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