GENERAL INFO

Title: pelargonic-acid_CONF79_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378987
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 1.330186
O1 H29 0.970455
O2 C11 1.210681
C3 H13 1.093349
C3 C4 1.527137
C3 C5 1.524426
C3 H12 1.094735
C4 C6 1.527216
C4 H14 1.094506
C4 H15 1.094571
C5 H16 1.095037
C5 H17 1.094176
C5 C7 1.525682
C6 H18 1.094680
C6 H19 1.094692
C6 C8 1.524007
C7 H20 1.092469
C7 H21 1.092003
C7 C9 1.529441
C8 H22 1.094723
C8 H23 1.093382
C8 C10 1.521151
C9 C11 1.501457
C9 H24 1.089079
C9 H25 1.093624
C10 H26 1.090903
C10 H28 1.091777
C10 H27 1.091829

Solvation input

CPCM Dielectric -0.02085615Eh

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 -504.35011121 Eh
Nuclear Repulsion 654.34746232 Eh
Electronic Energy -1158.69757353 Eh
One Electron Energy -1981.59825686 Eh
Two Electron Energy 822.90068333 Eh
Potential Energy -1006.29931499 Eh
Kinetic Energy 501.94920379 Eh
Virial Ratio 2.00478317
Dispersion correction -0.011547622 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.71578 -10.37977 0.33601
y 9.01819 -8.68842 0.32977
z -0.93551 0.02239 -0.91312
μ [Debye] 2.61130

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35011121 Eh
Final Single Point Energy -504.36165883
CPCM Dielectric -0.02085615 Eh
Nuclear Repulsion 654.34746232 Eh
Dispersion correction -0.011547622 Eh

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