GENERAL INFO

Title: pelargonic-acid_CONF132_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379054
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 0.969941
O1 C11 1.332132
O2 C11 1.209994
C3 H12 1.094272
C3 C4 1.526936
C3 H13 1.094534
C3 C5 1.526138
C4 C6 1.523731
C4 H15 1.094596
C4 H14 1.094544
C5 H16 1.094897
C5 H17 1.094157
C5 C7 1.523130
C6 H18 1.096018
C6 H19 1.095273
C6 C8 1.522960
C7 H20 1.091839
C7 H21 1.092818
C7 C9 1.529133
C8 H23 1.094375
C8 C10 1.520747
C8 H22 1.094282
C9 H24 1.093967
C9 H25 1.090004
C9 C11 1.500918
C10 H27 1.091648
C10 H28 1.091695
C10 H26 1.090823

Solvation input

CPCM Dielectric -0.02106623Eh

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 -504.35094688 Eh
Nuclear Repulsion 640.13987621 Eh
Electronic Energy -1144.49082309 Eh
One Electron Energy -1953.12036643 Eh
Two Electron Energy 808.62954334 Eh
Potential Energy -1006.30245335 Eh
Kinetic Energy 501.95150647 Eh
Virial Ratio 2.00478022
Dispersion correction -0.010741365 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.41571 -12.87455 0.54117
y 9.67830 -9.19883 0.47947
z -1.18764 0.32179 -0.86585
μ [Debye] 2.86722

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35094688 Eh
Final Single Point Energy -504.36168825
CPCM Dielectric -0.02106623 Eh
Nuclear Repulsion 640.13987621 Eh
Dispersion correction -0.010741365 Eh

Report data Creative Commons License
This HTML file Creative Commons License