GENERAL INFO

Title: pelargonic-acid_CONF64_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378995
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 0.970503
O1 C11 1.329994
O2 C11 1.210994
C3 H13 1.094537
C3 C4 1.526077
C3 C5 1.524435
C3 H12 1.094744
C4 H15 1.095588
C4 H14 1.094541
C4 C6 1.524336
C5 H16 1.094645
C5 H17 1.094392
C5 C7 1.526126
C6 C8 1.523514
C6 H19 1.096015
C6 H18 1.094444
C7 H20 1.092530
C7 H21 1.092088
C7 C9 1.530937
C8 H22 1.094299
C8 H23 1.094305
C8 C10 1.521249
C9 H25 1.093067
C9 C11 1.501448
C9 H24 1.089021
C10 H27 1.091680
C10 H28 1.090823
C10 H26 1.091697

Solvation input

CPCM Dielectric -0.02094090Eh

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 -504.35093676 Eh
Nuclear Repulsion 635.03935791 Eh
Electronic Energy -1139.39029467 Eh
One Electron Energy -1943.03619293 Eh
Two Electron Energy 803.64589826 Eh
Potential Energy -1006.29869323 Eh
Kinetic Energy 501.94775647 Eh
Virial Ratio 2.00478771
Dispersion correction -0.010476335 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.10552 -13.78087 0.32464
y 9.37558 -8.92551 0.45007
z 0.09617 -0.97223 -0.87606
μ [Debye] 2.63593

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35093676 Eh
Final Single Point Energy -504.36141309
CPCM Dielectric -0.0209409 Eh
Nuclear Repulsion 635.03935791 Eh
Dispersion correction -0.010476335 Eh

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