GENERAL INFO

Title: pelargonic-acid_CONF381_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379009
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 0.969775
O1 C11 1.332556
O2 C11 1.209589
C3 H13 1.094128
C3 C5 1.526176
C3 C4 1.523972
C3 H12 1.094953
C4 H14 1.095112
C4 C6 1.526317
C4 H15 1.094316
C5 H16 1.094101
C5 H17 1.094395
C5 C7 1.526542
C6 H18 1.094847
C6 H19 1.094812
C6 C8 1.526692
C7 H21 1.092702
C7 H20 1.092346
C7 C9 1.520055
C8 H22 1.093387
C8 C10 1.522408
C8 H23 1.093536
C9 C11 1.500033
C9 H25 1.095300
C9 H24 1.094716
C10 H27 1.091666
C10 H28 1.092271
C10 H26 1.090948

Solvation input

CPCM Dielectric -0.02153919Eh

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 -504.35018217 Eh
Nuclear Repulsion 636.93917111 Eh
Electronic Energy -1141.28935328 Eh
One Electron Energy -1946.68774288 Eh
Two Electron Energy 805.39838960 Eh
Potential Energy -1006.29376268 Eh
Kinetic Energy 501.94358051 Eh
Virial Ratio 2.00479457
Dispersion correction -0.010940514 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.58449 -14.00537 0.57912
y 10.51146 -10.53681 -0.02534
z -1.51358 0.63007 -0.88351
μ [Debye] 2.68591

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35018217 Eh
Final Single Point Energy -504.36112268
CPCM Dielectric -0.02153919 Eh
Nuclear Repulsion 636.93917111 Eh
Dispersion correction -0.010940514 Eh

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