GENERAL INFO

Title: pelargonic-acid_CONF556_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378998
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 0.969698
O1 C11 1.333329
O2 C11 1.208818
C3 C4 1.528917
C3 H12 1.094232
C3 H13 1.092649
C3 C5 1.531852
C4 H15 1.094999
C4 C6 1.525449
C4 H14 1.094460
C5 H16 1.093314
C5 C7 1.525261
C5 H17 1.095497
C6 H19 1.094740
C6 H18 1.094777
C6 C8 1.523912
C7 H20 1.093419
C7 C9 1.520748
C7 H21 1.090779
C8 H23 1.094619
C8 C10 1.521247
C8 H22 1.093302
C9 H25 1.093027
C9 C11 1.499436
C9 H24 1.096048
C10 H27 1.090850
C10 H26 1.091981
C10 H28 1.091828

Solvation input

CPCM Dielectric -0.02124721Eh

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 -504.34846521 Eh
Nuclear Repulsion 634.82938358 Eh
Electronic Energy -1139.17784879 Eh
One Electron Energy -1942.73698220 Eh
Two Electron Energy 803.55913341 Eh
Potential Energy -1006.29746648 Eh
Kinetic Energy 501.94900127 Eh
Virial Ratio 2.00478029
Dispersion correction -0.010774150 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.79919 -13.62654 -0.82735
y 12.05360 -11.48525 0.56835
z -0.08108 -0.22787 -0.30895
μ [Debye] 2.66947

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34846521 Eh
Final Single Point Energy -504.35923936
CPCM Dielectric -0.02124721 Eh
Nuclear Repulsion 634.82938358 Eh
Dispersion correction -0.010774150 Eh

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