GENERAL INFO

Title: pelargonic-acid_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379088
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 0.970092
O1 C11 1.330190
O2 C11 1.207808
C3 C4 1.524804
C3 H12 1.094978
C3 C5 1.524103
C3 H13 1.095442
C4 H15 1.096017
C4 H14 1.094440
C4 C6 1.524540
C5 H16 1.095382
C5 C7 1.526679
C5 H17 1.094550
C6 C8 1.525826
C6 H19 1.095782
C6 H18 1.094832
C7 H21 1.091769
C7 H20 1.092716
C7 C9 1.527107
C8 H23 1.094704
C8 H22 1.093590
C8 C10 1.522166
C9 H25 1.091395
C9 C11 1.503826
C9 H24 1.095805
C10 H27 1.090907
C10 H28 1.092302
C10 H26 1.091260

Solvation input

CPCM Dielectric -0.01715209Eh

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 -504.35798273 Eh
Nuclear Repulsion 630.49033907 Eh
Electronic Energy -1134.84832180 Eh
One Electron Energy -1934.09264602 Eh
Two Electron Energy 799.24432423 Eh
Potential Energy -1006.30222092 Eh
Kinetic Energy 501.94423820 Eh
Virial Ratio 2.00480879
Dispersion correction -0.010358778 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.03740 -15.17889 -0.14149
y 10.10432 -9.97866 0.12566
z 1.77160 -0.84271 0.92889
μ [Debye] 2.40955

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35798273 Eh
Final Single Point Energy -504.3683415
CPCM Dielectric -0.01715209 Eh
Nuclear Repulsion 630.49033907 Eh
Dispersion correction -0.010358778 Eh

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