GENERAL INFO

Title: pelargonic-acid_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378985
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 0.969840
O1 C11 1.332210
O2 C11 1.210307
C3 H12 1.095277
C3 C5 1.522672
C3 C4 1.522730
C3 H13 1.095253
C4 C6 1.522745
C4 H14 1.095369
C4 H15 1.095412
C5 H16 1.094891
C5 H17 1.094812
C5 C7 1.521878
C6 H19 1.095583
C6 H18 1.095543
C6 C8 1.522943
C7 C9 1.533234
C7 H20 1.093229
C7 H21 1.093510
C8 C10 1.520909
C8 H23 1.094278
C8 H22 1.094292
C9 H24 1.090406
C9 H25 1.091305
C9 C11 1.498659
C10 H28 1.090845
C10 H26 1.091799
C10 H27 1.091685

Solvation input

CPCM Dielectric -0.02092059Eh

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 -504.35269291 Eh
Nuclear Repulsion 592.62316433 Eh
Electronic Energy -1096.97585724 Eh
One Electron Energy -1858.05351661 Eh
Two Electron Energy 761.07765937 Eh
Potential Energy -1006.30662142 Eh
Kinetic Energy 501.95392851 Eh
Virial Ratio 2.00477885
Dispersion correction -0.008916729 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.17120 -24.67277 0.49843
y 9.54572 -9.42216 0.12355
z 2.22101 -1.25807 0.96294
μ [Debye] 2.77389

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35269291 Eh
Final Single Point Energy -504.36160963
CPCM Dielectric -0.02092059 Eh
Nuclear Repulsion 592.62316433 Eh
Dispersion correction -0.008916729 Eh

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