GENERAL INFO

Title: pelargonic-acid_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379017
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 0.969848
O1 C11 1.333297
O2 C11 1.209187
C3 H13 1.095409
C3 C4 1.523098
C3 C5 1.523035
C3 H12 1.095417
C4 H14 1.094452
C4 H15 1.095836
C4 C6 1.524310
C5 H17 1.095159
C5 C7 1.522837
C5 H16 1.095168
C6 C8 1.525908
C6 H18 1.094533
C6 H19 1.095867
C7 H20 1.093349
C7 H21 1.093252
C7 C9 1.519533
C8 C10 1.522520
C8 H22 1.093208
C8 H23 1.094617
C9 H24 1.094665
C9 H25 1.094472
C9 C11 1.500447
C10 H28 1.092240
C10 H27 1.090809
C10 H26 1.090978

Solvation input

CPCM Dielectric -0.02118456Eh

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 -504.35297516 Eh
Nuclear Repulsion 596.19465546 Eh
Electronic Energy -1100.54763062 Eh
One Electron Energy -1865.37844787 Eh
Two Electron Energy 764.83081725 Eh
Potential Energy -1006.29775589 Eh
Kinetic Energy 501.94478073 Eh
Virial Ratio 2.00479773
Dispersion correction -0.009085630 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.29360 -24.89078 0.40283
y 6.23182 -7.14633 -0.91451
z 0.96668 -0.79065 0.17603
μ [Debye] 2.57912

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35297516 Eh
Final Single Point Energy -504.36206079
CPCM Dielectric -0.02118456 Eh
Nuclear Repulsion 596.19465546 Eh
Dispersion correction -0.009085630 Eh

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