GENERAL INFO

Title: pelargonic-acid_CONF396_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379008
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 0.969777
O1 C11 1.332466
O2 C11 1.209943
C3 C4 1.528876
C3 H12 1.094152
C3 H13 1.094518
C3 C5 1.527986
C4 H14 1.095150
C4 H15 1.093289
C4 C6 1.525323
C5 H16 1.094156
C5 H17 1.093665
C5 C7 1.524908
C6 C8 1.526335
C6 H19 1.093652
C6 H18 1.095675
C7 H20 1.091812
C7 H21 1.092365
C7 C9 1.531772
C8 H23 1.093237
C8 C10 1.522020
C8 H22 1.094364
C9 H25 1.089892
C9 C11 1.501082
C9 H24 1.092797
C10 H27 1.090801
C10 H28 1.091871
C10 H26 1.090434

Solvation input

CPCM Dielectric -0.02116667Eh

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 -504.34893708 Eh
Nuclear Repulsion 637.00876429 Eh
Electronic Energy -1141.35770137 Eh
One Electron Energy -1946.91382593 Eh
Two Electron Energy 805.55612455 Eh
Potential Energy -1006.29567172 Eh
Kinetic Energy 501.94673464 Eh
Virial Ratio 2.00478577
Dispersion correction -0.010594396 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.47052 -14.15105 0.31947
y 10.35204 -9.97937 0.37267
z -1.65885 0.68630 -0.97255
μ [Debye] 2.76905

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34893708 Eh
Final Single Point Energy -504.35953148
CPCM Dielectric -0.02116667 Eh
Nuclear Repulsion 637.00876429 Eh
Dispersion correction -0.010594396 Eh

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