GENERAL INFO

Title: pelargonic-acid_CONF236_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379036
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 1.332139
O1 H29 0.970036
O2 C11 1.210158
C3 H12 1.094601
C3 C4 1.523810
C3 C5 1.523103
C3 H13 1.095711
C4 H14 1.094823
C4 C6 1.526480
C4 H15 1.094467
C5 C7 1.521951
C5 H16 1.094932
C5 H17 1.094963
C6 H19 1.094655
C6 H18 1.094747
C6 C8 1.526828
C7 H20 1.093509
C7 H21 1.093291
C7 C9 1.533104
C8 H22 1.093652
C8 C10 1.521625
C8 H23 1.093338
C9 C11 1.498570
C9 H24 1.091307
C9 H25 1.090574
C10 H26 1.090966
C10 H27 1.092270
C10 H28 1.091061

Solvation input

CPCM Dielectric -0.02101814Eh

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 -504.35070776 Eh
Nuclear Repulsion 607.14531032 Eh
Electronic Energy -1111.49601808 Eh
One Electron Energy -1887.07693178 Eh
Two Electron Energy 775.58091370 Eh
Potential Energy -1006.30024406 Eh
Kinetic Energy 501.94953630 Eh
Virial Ratio 2.00478369
Dispersion correction -0.009665423 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.44733 -21.56911 0.87822
y 9.36702 -9.73025 -0.36323
z -1.56452 1.05892 -0.50560
μ [Debye] 2.73622

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35070776 Eh
Final Single Point Energy -504.36037318
CPCM Dielectric -0.02101814 Eh
Nuclear Repulsion 607.14531032 Eh
Dispersion correction -0.009665423 Eh

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