GENERAL INFO

Title: pelargonic-acid_CONF93_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378984
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 0.970147
O1 C11 1.331080
O2 C11 1.209940
C3 C4 1.526483
C3 H13 1.094701
C3 H12 1.094687
C3 C5 1.522586
C4 C6 1.526585
C4 H15 1.094676
C4 H14 1.094632
C5 H16 1.094041
C5 H17 1.095577
C5 C7 1.523201
C6 H18 1.094806
C6 H19 1.094785
C6 C8 1.523453
C7 H20 1.092999
C7 H21 1.092764
C7 C9 1.521094
C8 C10 1.521140
C8 H23 1.093739
C8 H22 1.094813
C9 H25 1.091997
C9 C11 1.501491
C9 H24 1.095787
C10 H27 1.091762
C10 H28 1.091828
C10 H26 1.090892

Solvation input

CPCM Dielectric -0.02070760Eh

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 -504.35164113 Eh
Nuclear Repulsion 630.91856301 Eh
Electronic Energy -1135.27020415 Eh
One Electron Energy -1935.06964335 Eh
Two Electron Energy 799.79943920 Eh
Potential Energy -1006.30415702 Eh
Kinetic Energy 501.95251588 Eh
Virial Ratio 2.00477959
Dispersion correction -0.010198741 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.19478 -13.89280 -0.69803
y 10.68946 -10.43350 0.25597
z 0.22798 0.47289 0.70087
μ [Debye] 2.59708

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35164113 Eh
Final Single Point Energy -504.36183988
CPCM Dielectric -0.0207076 Eh
Nuclear Repulsion 630.91856301 Eh
Dispersion correction -0.010198741 Eh

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