GENERAL INFO

Title: pelargonic-acid_CONF150_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379050
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 0.969942
O1 C11 1.333337
O2 C11 1.209232
C3 H13 1.094768
C3 C4 1.523668
C3 C5 1.523265
C3 H12 1.095822
C4 H15 1.094834
C4 H14 1.094581
C4 C6 1.526854
C5 C7 1.522682
C5 H17 1.095264
C5 H16 1.095280
C6 H19 1.094791
C6 H18 1.094705
C6 C8 1.527027
C7 H21 1.093391
C7 H20 1.093337
C7 C9 1.519119
C8 H22 1.093296
C8 H23 1.093676
C8 C10 1.521779
C9 H25 1.094569
C9 C11 1.500155
C9 H24 1.094662
C10 H27 1.090979
C10 H26 1.092398
C10 H28 1.091115

Solvation input

CPCM Dielectric -0.02124194Eh

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 -504.35213065 Eh
Nuclear Repulsion 605.60431018 Eh
Electronic Energy -1109.95644084 Eh
One Electron Energy -1884.19250073 Eh
Two Electron Energy 774.23605989 Eh
Potential Energy -1006.29561550 Eh
Kinetic Energy 501.94348484 Eh
Virial Ratio 2.00479864
Dispersion correction -0.009561621 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.49975 -21.77608 -0.27633
y 10.73475 -10.24827 0.48648
z 2.75920 -1.92491 0.83428
μ [Debye] 2.55327

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35213065 Eh
Final Single Point Energy -504.36169227
CPCM Dielectric -0.02124194 Eh
Nuclear Repulsion 605.60431018 Eh
Dispersion correction -0.009561621 Eh

Report data Creative Commons License
This HTML file Creative Commons License