GENERAL INFO

Title: pelargonic-acid_CONF130_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379055
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 1.331297
O1 H29 0.970085
O2 C11 1.209988
C3 C5 1.523413
C3 H12 1.094526
C3 C4 1.526834
C3 H13 1.094548
C4 H15 1.094524
C4 H14 1.094619
C4 C6 1.526598
C5 H16 1.094421
C5 C7 1.523556
C5 H17 1.095194
C6 C8 1.523686
C6 H19 1.094658
C6 H18 1.094712
C7 H20 1.092790
C7 H21 1.092887
C7 C9 1.521866
C8 H22 1.094725
C8 C10 1.520816
C8 H23 1.093539
C9 C11 1.501620
C9 H24 1.091440
C9 H25 1.095807
C10 H27 1.091641
C10 H26 1.090764
C10 H28 1.091617

Solvation input

CPCM Dielectric -0.02096740Eh

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 -504.35156004 Eh
Nuclear Repulsion 623.77957061 Eh
Electronic Energy -1128.13113065 Eh
One Electron Energy -1920.63773072 Eh
Two Electron Energy 792.50660007 Eh
Potential Energy -1006.30313054 Eh
Kinetic Energy 501.95157050 Eh
Virial Ratio 2.00478132
Dispersion correction -0.010093560 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.20839 -18.84429 0.36410
y 7.16266 -7.92470 -0.76205
z -3.83075 3.30714 -0.52361
μ [Debye] 2.52580

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35156004 Eh
Final Single Point Energy -504.3616536
CPCM Dielectric -0.0209674 Eh
Nuclear Repulsion 623.77957061 Eh
Dispersion correction -0.010093560 Eh

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