GENERAL INFO

Title: pelargonic-acid_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379047
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 1.330050
O1 H29 0.970357
O2 C11 1.210495
C3 H13 1.095618
C3 C4 1.523243
C3 H12 1.094519
C3 C5 1.524182
C4 H15 1.095461
C4 C6 1.522900
C4 H14 1.095450
C5 H17 1.095059
C5 H16 1.094288
C5 C7 1.526297
C6 H19 1.095498
C6 C8 1.523159
C6 H18 1.095583
C7 H20 1.091696
C7 H21 1.092859
C7 C9 1.524842
C8 H22 1.094333
C8 H23 1.094261
C8 C10 1.520782
C9 H25 1.089862
C9 H24 1.095621
C9 C11 1.501940
C10 H28 1.090748
C10 H26 1.091578
C10 H27 1.091676

Solvation input

CPCM Dielectric -0.02107815Eh

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 -504.35234013 Eh
Nuclear Repulsion 615.17943451 Eh
Electronic Energy -1119.53177464 Eh
One Electron Energy -1903.35565475 Eh
Two Electron Energy 783.82388011 Eh
Potential Energy -1006.30283105 Eh
Kinetic Energy 501.95049092 Eh
Virial Ratio 2.00478503
Dispersion correction -0.009606788 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.02610 -18.62069 0.40541
y 9.50851 -9.65296 -0.14445
z 3.06843 -2.17902 0.88941
μ [Debye] 2.51146

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35234013 Eh
Final Single Point Energy -504.36194691
CPCM Dielectric -0.02107815 Eh
Nuclear Repulsion 615.17943451 Eh
Dispersion correction -0.009606788 Eh

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