GENERAL INFO

Title: pelargonic-acid_CONF349_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379092
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 0.969709
O1 C11 1.331497
O2 C11 1.207124
C3 H12 1.094569
C3 C4 1.528127
C3 H13 1.094755
C3 C5 1.526634
C4 H15 1.093731
C4 H14 1.094940
C4 C6 1.524289
C5 H17 1.094418
C5 C7 1.523935
C5 H16 1.094793
C6 H18 1.096360
C6 H19 1.094330
C6 C8 1.526975
C7 H20 1.091858
C7 H21 1.093233
C7 C9 1.530135
C8 C10 1.522216
C8 H23 1.093556
C8 H22 1.094723
C9 H24 1.094093
C9 C11 1.502639
C9 H25 1.090181
C10 H28 1.092166
C10 H26 1.090855
C10 H27 1.091174

Solvation input

CPCM Dielectric -0.01738675Eh

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 -504.35676389 Eh
Nuclear Repulsion 639.11637240 Eh
Electronic Energy -1143.47313629 Eh
One Electron Energy -1951.08300095 Eh
Two Electron Energy 807.60986466 Eh
Potential Energy -1006.30578581 Eh
Kinetic Energy 501.94902191 Eh
Virial Ratio 2.00479679
Dispersion correction -0.010897769 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.38042 -14.79403 0.58640
y 10.29538 -10.00076 0.29462
z -1.37793 0.56670 -0.81122
μ [Debye] 2.65219

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35676389 Eh
Final Single Point Energy -504.36766166
CPCM Dielectric -0.01738675 Eh
Nuclear Repulsion 639.1163724 Eh
Dispersion correction -0.010897769 Eh

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