GENERAL INFO

Title: pelargonic-acid_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378992
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 1.331191
O1 H29 0.970354
O2 C11 1.210870
C3 H13 1.094586
C3 C4 1.523754
C3 H12 1.095778
C3 C5 1.525472
C4 C6 1.523138
C4 H15 1.095504
C4 H14 1.093186
C5 H17 1.094348
C5 H16 1.094227
C5 C7 1.526884
C6 H18 1.095633
C6 C8 1.522874
C6 H19 1.095747
C7 H20 1.092305
C7 H21 1.091510
C7 C9 1.527924
C8 C10 1.521046
C8 H23 1.094218
C8 H22 1.094264
C9 C11 1.501589
C9 H24 1.095471
C9 H25 1.090971
C10 H26 1.091751
C10 H28 1.091748
C10 H27 1.090808

Solvation input

CPCM Dielectric -0.02048425Eh

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 -504.35063356 Eh
Nuclear Repulsion 644.34857683 Eh
Electronic Energy -1148.69921039 Eh
One Electron Energy -1961.98633000 Eh
Two Electron Energy 813.28711961 Eh
Potential Energy -1006.29440167 Eh
Kinetic Energy 501.94376811 Eh
Virial Ratio 2.00479509
Dispersion correction -0.010921653 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.18202 -11.82871 -0.64670
y 8.63150 -8.42665 0.20484
z 0.57974 0.18291 0.76264
μ [Debye] 2.59438

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35063356 Eh
Final Single Point Energy -504.36155522
CPCM Dielectric -0.02048425 Eh
Nuclear Repulsion 644.34857683 Eh
Dispersion correction -0.010921653 Eh

Report data Creative Commons License
This HTML file Creative Commons License