GENERAL INFO

Title: pelargonic-acid_CONF176_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379044
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 1.331525
O1 H29 0.970111
O2 C11 1.210564
C3 H12 1.094040
C3 C4 1.528227
C3 C5 1.523835
C3 H13 1.094353
C4 H15 1.094409
C4 C6 1.527243
C4 H14 1.094544
C5 H16 1.095455
C5 C7 1.526611
C5 H17 1.093375
C6 H19 1.094786
C6 H18 1.094373
C6 C8 1.524143
C7 H20 1.092395
C7 H21 1.091298
C7 C9 1.526580
C8 C10 1.521356
C8 H22 1.093319
C8 H23 1.094641
C9 C11 1.502120
C9 H24 1.095672
C9 H25 1.091275
C10 H28 1.091689
C10 H27 1.091683
C10 H26 1.090773

Solvation input

CPCM Dielectric -0.02100086Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -504.34948378 Eh
Nuclear Repulsion 638.36302070 Eh
Electronic Energy -1142.71250449 Eh
One Electron Energy -1949.89017049 Eh
Two Electron Energy 807.17766601 Eh
Potential Energy -1006.29114440 Eh
Kinetic Energy 501.94166062 Eh
Virial Ratio 2.00479702
Dispersion correction -0.010842222 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.93039 -15.46859 -0.53821
y 10.30815 -9.73659 0.57156
z -1.13700 1.78175 0.64476
μ [Debye] 2.58222

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34948378 Eh
Final Single Point Energy -504.360326
CPCM Dielectric -0.02100086 Eh
Nuclear Repulsion 638.3630207 Eh
Dispersion correction -0.010842222 Eh

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