GENERAL INFO

Title: pelargonic-acid_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379112
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 0.970248
O1 C11 1.329834
O2 C11 1.207261
C3 H12 1.095497
C3 C5 1.526241
C3 C4 1.524918
C3 H13 1.094655
C4 C6 1.524198
C4 H14 1.094590
C4 H15 1.095930
C5 C7 1.524910
C5 H17 1.095518
C5 H16 1.094001
C6 H18 1.095776
C6 H19 1.095686
C6 C8 1.523495
C7 C9 1.523110
C7 H21 1.091926
C7 H20 1.092937
C8 C10 1.521406
C8 H23 1.094471
C8 H22 1.094541
C9 H25 1.091684
C9 H24 1.096129
C9 C11 1.503424
C10 H28 1.091934
C10 H26 1.091183
C10 H27 1.091869

Solvation input

CPCM Dielectric -0.01714442Eh

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 -504.35977075 Eh
Nuclear Repulsion 607.88964584 Eh
Electronic Energy -1112.24941660 Eh
One Electron Energy -1888.85414489 Eh
Two Electron Energy 776.60472829 Eh
Potential Energy -1006.30754046 Eh
Kinetic Energy 501.94776971 Eh
Virial Ratio 2.00480528
Dispersion correction -0.009490870 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.17476 -22.59307 -0.41831
y 9.48182 -8.62381 0.85801
z -0.67630 0.68905 0.01275
μ [Debye] 2.42649

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35977075 Eh
Final Single Point Energy -504.36926162
CPCM Dielectric -0.01714442 Eh
Nuclear Repulsion 607.88964584 Eh
Dispersion correction -0.009490870 Eh

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