GENERAL INFO

Title: pelargonic-acid_CONF313_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379020
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 0.969791
O1 C11 1.333594
O2 C11 1.209345
C3 H12 1.095105
C3 C4 1.526434
C3 C5 1.523997
C3 H13 1.094655
C4 H15 1.093785
C4 C6 1.527907
C4 H14 1.094643
C5 C7 1.523091
C5 H16 1.095709
C5 H17 1.094598
C6 H18 1.093691
C6 H19 1.094855
C6 C8 1.526693
C7 H20 1.093442
C7 H21 1.093395
C7 C9 1.519455
C8 C10 1.522218
C8 H22 1.093188
C8 H23 1.094078
C9 H24 1.094822
C9 C11 1.500538
C9 H25 1.094531
C10 H27 1.091196
C10 H26 1.090914
C10 H28 1.092567

Solvation input

CPCM Dielectric -0.02130782Eh

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 -504.35132753 Eh
Nuclear Repulsion 615.02113164 Eh
Electronic Energy -1119.37245916 Eh
One Electron Energy -1902.98288655 Eh
Two Electron Energy 783.61042738 Eh
Potential Energy -1006.28924883 Eh
Kinetic Energy 501.93792130 Eh
Virial Ratio 2.00480818
Dispersion correction -0.010081758 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.86294 -20.81951 0.04343
y 10.71337 -10.55275 0.16063
z -0.68080 -0.35234 -1.03314
μ [Debye] 2.65987

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35132753 Eh
Final Single Point Energy -504.36140928
CPCM Dielectric -0.02130782 Eh
Nuclear Repulsion 615.02113164 Eh
Dispersion correction -0.010081758 Eh

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