GENERAL INFO

Title: pelargonic-acid_CONF77_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378988
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 1.331281
O1 H29 0.970205
O2 C11 1.210018
C3 H13 1.094367
C3 C5 1.525533
C3 H12 1.094775
C3 C4 1.525970
C4 C6 1.525658
C4 H14 1.094954
C4 H15 1.094570
C5 H17 1.094200
C5 C7 1.524639
C5 H16 1.095235
C6 H18 1.095815
C6 H19 1.094730
C6 C8 1.524148
C7 H21 1.092799
C7 H20 1.091901
C7 C9 1.521964
C8 C10 1.521348
C8 H23 1.094690
C8 H22 1.093228
C9 H24 1.095759
C9 C11 1.502055
C9 H25 1.091539
C10 H27 1.091820
C10 H28 1.090820
C10 H26 1.091789

Solvation input

CPCM Dielectric -0.02098337Eh

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 -504.35124709 Eh
Nuclear Repulsion 618.50917452 Eh
Electronic Energy -1122.86042161 Eh
One Electron Energy -1910.23889429 Eh
Two Electron Energy 787.37847268 Eh
Potential Energy -1006.29937171 Eh
Kinetic Energy 501.94812462 Eh
Virial Ratio 2.00478759
Dispersion correction -0.009916678 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.94156 -19.68401 -0.74245
y 11.02158 -10.33165 0.68993
z -0.05553 0.25216 0.19663
μ [Debye] 2.62421

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35124709 Eh
Final Single Point Energy -504.36116377
CPCM Dielectric -0.02098337 Eh
Nuclear Repulsion 618.50917452 Eh
Dispersion correction -0.009916678 Eh

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