GENERAL INFO

Title: pelargonic-acid_CONF366_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379015
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 1.332233
O1 H29 0.970000
O2 C11 1.210118
C3 H13 1.093900
C3 C4 1.523976
C3 H12 1.096115
C3 C5 1.523777
C4 H14 1.094570
C4 H15 1.094744
C4 C6 1.526223
C5 C7 1.524295
C5 H16 1.095015
C5 H17 1.094098
C6 H19 1.094750
C6 H18 1.094712
C6 C8 1.526927
C7 H21 1.092663
C7 H20 1.093407
C7 C9 1.534745
C8 H22 1.093265
C8 H23 1.093573
C8 C10 1.521888
C9 C11 1.498480
C9 H24 1.090769
C9 H25 1.090652
C10 H28 1.092333
C10 H26 1.090858
C10 H27 1.091092

Solvation input

CPCM Dielectric -0.02109266Eh

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 -504.34972015 Eh
Nuclear Repulsion 618.19489604 Eh
Electronic Energy -1122.54461619 Eh
One Electron Energy -1909.11223888 Eh
Two Electron Energy 786.56762269 Eh
Potential Energy -1006.29869325 Eh
Kinetic Energy 501.94897310 Eh
Virial Ratio 2.00478285
Dispersion correction -0.010067039 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.40842 -18.61671 0.79170
y 10.78107 -10.54053 0.24054
z 1.30612 -2.05799 -0.75188
μ [Debye] 2.84178

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34972015 Eh
Final Single Point Energy -504.35978719
CPCM Dielectric -0.02109266 Eh
Nuclear Repulsion 618.19489604 Eh
Dispersion correction -0.010067039 Eh

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