GENERAL INFO

Title: pelargonic-acid_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379079
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 0.970224
O1 C11 1.330708
O2 C11 1.207806
C3 C4 1.525213
C3 H12 1.094703
C3 C5 1.523992
C3 H13 1.095238
C4 H14 1.095310
C4 H15 1.095551
C4 C6 1.523817
C5 H16 1.095224
C5 C7 1.527134
C5 H17 1.094464
C6 H18 1.095449
C6 H19 1.095520
C6 C8 1.523620
C7 H21 1.091761
C7 H20 1.092530
C7 C9 1.526854
C8 H22 1.094405
C8 H23 1.094245
C8 C10 1.521928
C9 H25 1.091270
C9 C11 1.503566
C9 H24 1.096019
C10 H27 1.091007
C10 H26 1.091915
C10 H28 1.091907

Solvation input

CPCM Dielectric -0.01719010Eh

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 -504.35916289 Eh
Nuclear Repulsion 626.07093935 Eh
Electronic Energy -1130.43010223 Eh
One Electron Energy -1925.26013855 Eh
Two Electron Energy 794.83003632 Eh
Potential Energy -1006.30040169 Eh
Kinetic Energy 501.94123880 Eh
Virial Ratio 2.00481715
Dispersion correction -0.010062130 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.88530 -15.04495 -0.15965
y 9.20422 -9.08713 0.11709
z 2.15353 -1.23192 0.92161
μ [Debye] 2.39600

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35916289 Eh
Final Single Point Energy -504.36922502
CPCM Dielectric -0.0171901 Eh
Nuclear Repulsion 626.07093935 Eh
Dispersion correction -0.010062130 Eh

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