GENERAL INFO

Title: pelargonic-acid_CONF379_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379087
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 1.331367
O2 C11 1.206880
C3 H12 1.094210
C3 C5 1.526605
C3 H13 1.095206
C3 C4 1.523998
C4 C6 1.526745
C4 H15 1.095241
C4 H14 1.094233
C5 H16 1.094771
C5 C7 1.526801
C5 H17 1.094258
C6 H19 1.095049
C6 H18 1.095125
C6 C8 1.527020
C7 H20 1.092910
C7 H21 1.092539
C7 C9 1.519728
C8 H23 1.093794
C8 C10 1.522035
C8 H22 1.093786
C9 H24 1.095854
C9 H25 1.094606
C9 C11 1.501520
C10 H26 1.091201
C10 H28 1.091880
C10 H27 1.092524

Solvation input

CPCM Dielectric -0.01761773Eh

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 -504.35698809 Eh
Nuclear Repulsion 637.15200453 Eh
Electronic Energy -1141.50899263 Eh
One Electron Energy -1947.10501301 Eh
Two Electron Energy 805.59602038 Eh
Potential Energy -1006.30428090 Eh
Kinetic Energy 501.94729281 Eh
Virial Ratio 2.00480069
Dispersion correction -0.010970259 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.48118 -13.95949 0.52169
y 10.48052 -10.51612 -0.03561
z 2.74140 -1.90932 0.83208
μ [Debye] 2.49793

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35698809 Eh
Final Single Point Energy -504.36795835
CPCM Dielectric -0.01761773 Eh
Nuclear Repulsion 637.15200453 Eh
Dispersion correction -0.010970259 Eh

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