GENERAL INFO

Title: pelargonic-acid_CONF96_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378983
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 1.329849
O1 H29 0.970572
O2 C11 1.210746
C3 H12 1.094962
C3 C5 1.523997
C3 C4 1.524013
C3 H13 1.094719
C4 H15 1.095729
C4 C6 1.525068
C4 H14 1.094711
C5 H17 1.095555
C5 H16 1.094373
C5 C7 1.525849
C6 H18 1.095777
C6 H19 1.094792
C6 C8 1.524166
C7 H20 1.091862
C7 H21 1.092787
C7 C9 1.524884
C8 H23 1.094759
C8 C10 1.520736
C8 H22 1.093323
C9 C11 1.501634
C9 H25 1.089994
C9 H24 1.095408
C10 H27 1.091787
C10 H28 1.090905
C10 H26 1.091769

Solvation input

CPCM Dielectric -0.02113822Eh

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 -504.35114990 Eh
Nuclear Repulsion 622.74775832 Eh
Electronic Energy -1127.09890822 Eh
One Electron Energy -1918.46707139 Eh
Two Electron Energy 791.36816317 Eh
Potential Energy -1006.30136791 Eh
Kinetic Energy 501.95021801 Eh
Virial Ratio 2.00478321
Dispersion correction -0.009970667 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.77507 -18.15939 0.61568
y 8.62057 -9.02678 -0.40621
z 4.13358 -3.46236 0.67123
μ [Debye] 2.53494

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.3511499 Eh
Final Single Point Energy -504.36112057
CPCM Dielectric -0.02113822 Eh
Nuclear Repulsion 622.74775832 Eh
Dispersion correction -0.009970667 Eh

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