GENERAL INFO

Title: pelargonic-acid_CONF297_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379026
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 1.330092
O1 H29 0.970628
O2 C11 1.210812
C3 C4 1.523922
C3 H12 1.093810
C3 H13 1.095957
C3 C5 1.524095
C4 H14 1.094794
C4 H15 1.094535
C4 C6 1.526597
C5 H17 1.095618
C5 C7 1.525942
C5 H16 1.093965
C6 H18 1.094708
C6 H19 1.094581
C6 C8 1.527225
C7 H21 1.092565
C7 H20 1.091969
C7 C9 1.528350
C8 H23 1.093254
C8 H22 1.093460
C8 C10 1.521655
C9 H25 1.089188
C9 H24 1.094170
C9 C11 1.501762
C10 H28 1.090902
C10 H26 1.092123
C10 H27 1.091308

Solvation input

CPCM Dielectric -0.02108185Eh

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 -504.35018641 Eh
Nuclear Repulsion 641.99788284 Eh
Electronic Energy -1146.34806924 Eh
One Electron Energy -1956.92218348 Eh
Two Electron Energy 810.57411424 Eh
Potential Energy -1006.29588847 Eh
Kinetic Energy 501.94570206 Eh
Virial Ratio 2.00479033
Dispersion correction -0.010872504 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.49489 -12.87195 0.62295
y 9.08993 -9.03561 0.05433
z 2.83110 -2.00375 0.82736
μ [Debye] 2.63604

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35018641 Eh
Final Single Point Energy -504.36105891
CPCM Dielectric -0.02108185 Eh
Nuclear Repulsion 641.99788284 Eh
Dispersion correction -0.010872504 Eh

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