GENERAL INFO

Title: pelargonic-acid_CONF74_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378990
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 1.329366
O1 H29 0.970578
O2 C11 1.210823
C3 C4 1.523357
C3 H12 1.094358
C3 H13 1.094753
C3 C5 1.526514
C4 H14 1.095770
C4 C6 1.522672
C4 H15 1.094792
C5 C7 1.527141
C5 H16 1.093983
C5 H17 1.094366
C6 H18 1.095499
C6 H19 1.095451
C6 C8 1.522808
C7 H21 1.091573
C7 H20 1.091906
C7 C9 1.528424
C8 H23 1.094202
C8 C10 1.520767
C8 H22 1.094194
C9 C11 1.501417
C9 H25 1.089529
C9 H24 1.093938
C10 H26 1.091541
C10 H28 1.090719
C10 H27 1.091575

Solvation input

CPCM Dielectric -0.02111124Eh

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 -504.35117706 Eh
Nuclear Repulsion 628.81763007 Eh
Electronic Energy -1133.16880713 Eh
One Electron Energy -1930.51175373 Eh
Two Electron Energy 797.34294660 Eh
Potential Energy -1006.30619382 Eh
Kinetic Energy 501.95501676 Eh
Virial Ratio 2.00477366
Dispersion correction -0.010426476 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.12170 -18.21157 0.91013
y 8.08144 -8.39569 -0.31425
z 2.91225 -2.66517 0.24707
μ [Debye] 2.52666

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35117706 Eh
Final Single Point Energy -504.36160354
CPCM Dielectric -0.02111124 Eh
Nuclear Repulsion 628.81763007 Eh
Dispersion correction -0.010426476 Eh

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