GENERAL INFO

Title: pelargonic-acid_CONF262_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379106
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 C11 1.330268
O1 H29 0.969794
O2 C11 1.207651
C3 C4 1.526405
C3 H12 1.095694
C3 C5 1.524488
C3 H13 1.094708
C4 H15 1.093700
C4 C6 1.524536
C4 H14 1.096158
C5 C7 1.522695
C5 H16 1.095495
C5 H17 1.093968
C6 H18 1.096319
C6 H19 1.093755
C6 C8 1.526848
C7 H20 1.093717
C7 H21 1.093949
C7 C9 1.533228
C8 C10 1.522275
C8 H22 1.094887
C8 H23 1.093583
C9 C11 1.500491
C9 H24 1.090740
C9 H25 1.091887
C10 H28 1.090960
C10 H26 1.091368
C10 H27 1.092401

Solvation input

CPCM Dielectric -0.01729158Eh

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 -504.35772545 Eh
Nuclear Repulsion 603.17807115 Eh
Electronic Energy -1107.53579660 Eh
One Electron Energy -1879.15487046 Eh
Two Electron Energy 771.61907386 Eh
Potential Energy -1006.30880743 Eh
Kinetic Energy 501.95108198 Eh
Virial Ratio 2.00479458
Dispersion correction -0.009476246 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.58746 -23.46828 0.11917
y 10.13251 -9.14839 0.98412
z 1.57642 -1.28459 0.29183
μ [Debye] 2.62664

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35772545 Eh
Final Single Point Energy -504.36720169
CPCM Dielectric -0.01729158 Eh
Nuclear Repulsion 603.17807115 Eh
Dispersion correction -0.009476246 Eh

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