GENERAL INFO

Title: pelargonic-acid_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379037
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 0.970070
O1 C11 1.331271
O2 C11 1.210258
C3 H12 1.093869
C3 C4 1.524792
C3 H13 1.095607
C3 C5 1.524096
C4 C6 1.525542
C4 H14 1.095423
C4 H15 1.094578
C5 C7 1.526587
C5 H16 1.095125
C5 H17 1.094316
C6 H18 1.094666
C6 H19 1.095674
C6 C8 1.523942
C7 H20 1.092584
C7 H21 1.091349
C7 C9 1.526974
C8 C10 1.521133
C8 H23 1.093168
C8 H22 1.094671
C9 H25 1.091174
C9 C11 1.502079
C9 H24 1.095436
C10 H28 1.091834
C10 H26 1.091774
C10 H27 1.090843

Solvation input

CPCM Dielectric -0.02083665Eh

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 -504.35064146 Eh
Nuclear Repulsion 638.83657094 Eh
Electronic Energy -1143.18721239 Eh
One Electron Energy -1950.83634292 Eh
Two Electron Energy 807.64913053 Eh
Potential Energy -1006.29641811 Eh
Kinetic Energy 501.94577665 Eh
Virial Ratio 2.00479108
Dispersion correction -0.010539981 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.07817 -12.42302 -0.34485
y 9.09036 -8.83264 0.25771
z 0.69487 0.21488 0.90974
μ [Debye] 2.55823

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35064146 Eh
Final Single Point Energy -504.36118144
CPCM Dielectric -0.02083665 Eh
Nuclear Repulsion 638.83657094 Eh
Dispersion correction -0.010539981 Eh

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