GENERAL INFO

Title: pelargonic-acid_CONF76_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378989
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 0.970086
O1 C11 1.331471
O2 C11 1.210747
C3 H12 1.093465
C3 C4 1.527169
C3 H13 1.094925
C3 C5 1.524823
C4 H14 1.094537
C4 H15 1.094548
C4 C6 1.526993
C5 H17 1.095363
C5 C7 1.525466
C5 H16 1.094314
C6 H19 1.094764
C6 H18 1.094729
C6 C8 1.523822
C7 H21 1.092459
C7 H20 1.091818
C7 C9 1.532764
C8 H23 1.094741
C8 H22 1.093537
C8 C10 1.520956
C9 H25 1.088974
C9 H24 1.092974
C9 C11 1.499931
C10 H26 1.090901
C10 H27 1.091765
C10 H28 1.091839

Solvation input

CPCM Dielectric -0.02047980Eh

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 -504.35011744 Eh
Nuclear Repulsion 653.07983676 Eh
Electronic Energy -1157.42995420 Eh
One Electron Energy -1979.36565297 Eh
Two Electron Energy 821.93569878 Eh
Potential Energy -1006.29482248 Eh
Kinetic Energy 501.94470504 Eh
Virial Ratio 2.00479219
Dispersion correction -0.011510118 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.87122 -10.68989 -0.81868
y 9.37330 -8.90799 0.46531
z -0.72551 0.12380 -0.60171
μ [Debye] 2.84045

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35011744 Eh
Final Single Point Energy -504.36162756
CPCM Dielectric -0.0204798 Eh
Nuclear Repulsion 653.07983676 Eh
Dispersion correction -0.011510118 Eh

Report data Creative Commons License
This HTML file Creative Commons License