GENERAL INFO

Title: pelargonic-acid_CONF444_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379081
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 0.969841
O1 C11 1.329967
O2 C11 1.207313
C3 C4 1.534212
C3 H12 1.095588
C3 H13 1.093740
C3 C5 1.526805
C4 C6 1.525762
C4 H15 1.094327
C4 H14 1.095974
C5 C7 1.523418
C5 H17 1.095717
C5 H16 1.095378
C6 H18 1.095693
C6 H19 1.093742
C6 C8 1.523470
C7 C9 1.519490
C7 H20 1.093821
C7 H21 1.092196
C8 C10 1.521214
C8 H23 1.094568
C8 H22 1.094734
C9 H24 1.095850
C9 C11 1.501195
C9 H25 1.094462
C10 H28 1.091647
C10 H26 1.091681
C10 H27 1.091146

Solvation input

CPCM Dielectric -0.01730820Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -504.35669447 Eh
Nuclear Repulsion 621.02369396 Eh
Electronic Energy -1125.38038843 Eh
One Electron Energy -1915.14295055 Eh
Two Electron Energy 789.76256211 Eh
Potential Energy -1006.30504468 Eh
Kinetic Energy 501.94835021 Eh
Virial Ratio 2.00479799
Dispersion correction -0.009877744 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.73490 -15.56398 -0.82908
y 11.94605 -11.43244 0.51361
z 0.18625 -0.33624 -0.14999
μ [Debye] 2.50811

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35669447 Eh
Final Single Point Energy -504.36657221
CPCM Dielectric -0.0173082 Eh
Nuclear Repulsion 621.02369396 Eh
Dispersion correction -0.009877744 Eh

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