GENERAL INFO

Title: pelargonic-acid_CONF549_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378999
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 0.969646
O1 C11 1.332604
O2 C11 1.209642
C3 H12 1.094995
C3 C5 1.534421
C3 H13 1.093838
C3 C4 1.526355
C4 C6 1.525680
C4 H15 1.094330
C4 H14 1.094635
C5 C7 1.525749
C5 H17 1.095391
C5 H16 1.092193
C6 H19 1.096026
C6 H18 1.094571
C6 C8 1.524511
C7 H21 1.093501
C7 H20 1.092456
C7 C9 1.519805
C8 C10 1.521097
C8 H23 1.093216
C8 H22 1.094689
C9 C11 1.501173
C9 H24 1.093850
C9 H25 1.095226
C10 H27 1.091863
C10 H26 1.090860
C10 H28 1.091867

Solvation input

CPCM Dielectric -0.02124536Eh

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 -504.34814540 Eh
Nuclear Repulsion 626.24652068 Eh
Electronic Energy -1130.59466608 Eh
One Electron Energy -1925.29214407 Eh
Two Electron Energy 794.69747799 Eh
Potential Energy -1006.29127102 Eh
Kinetic Energy 501.94312562 Eh
Virial Ratio 2.00479142
Dispersion correction -0.010302371 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.98359 -16.16426 0.81932
y 10.65092 -10.66609 -0.01517
z 0.89584 -1.48307 -0.58723
μ [Debye] 2.56251

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.3481454 Eh
Final Single Point Energy -504.35844777
CPCM Dielectric -0.02124536 Eh
Nuclear Repulsion 626.24652068 Eh
Dispersion correction -0.010302371 Eh

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