GENERAL INFO

Title: pelargonic-acid_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379056
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 1.330929
O1 H29 0.970241
O2 C11 1.210116
C3 H13 1.094456
C3 C4 1.524376
C3 C5 1.525039
C3 H12 1.095602
C4 H15 1.095933
C4 H14 1.094487
C4 C6 1.523066
C5 C7 1.524902
C5 H17 1.095027
C5 H16 1.094389
C6 H19 1.095727
C6 H18 1.095659
C6 C8 1.522811
C7 H20 1.092983
C7 C9 1.522206
C7 H21 1.091644
C8 C10 1.520925
C8 H23 1.094295
C8 H22 1.094387
C9 C11 1.501687
C9 H25 1.095726
C9 H24 1.091647
C10 H26 1.091670
C10 H27 1.091769
C10 H28 1.090800

Solvation input

CPCM Dielectric -0.02100477Eh

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 -504.35246904 Eh
Nuclear Repulsion 613.49494239 Eh
Electronic Energy -1117.84741144 Eh
One Electron Energy -1900.21730530 Eh
Two Electron Energy 782.36989386 Eh
Potential Energy -1006.30314336 Eh
Kinetic Energy 501.95067431 Eh
Virial Ratio 2.00478492
Dispersion correction -0.009580913 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.78122 -19.58713 -0.80591
y 10.21438 -9.63947 0.57491
z 2.98079 -2.75529 0.22549
μ [Debye] 2.58071

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35246904 Eh
Final Single Point Energy -504.36204996
CPCM Dielectric -0.02100477 Eh
Nuclear Repulsion 613.49494239 Eh
Dispersion correction -0.009580913 Eh

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