GENERAL INFO

Title: pelargonic-acid_CONF144_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379053
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 1.332352
O1 H29 0.969990
O2 C11 1.210410
C3 H13 1.096058
C3 C5 1.524136
C3 C4 1.524280
C3 H12 1.093445
C4 C6 1.525778
C4 H14 1.095758
C4 H15 1.094518
C5 H17 1.095900
C5 H16 1.094155
C5 C7 1.525160
C6 H19 1.095882
C6 H18 1.094678
C6 C8 1.524055
C7 H21 1.092647
C7 H20 1.091948
C7 C9 1.533481
C8 C10 1.521108
C8 H22 1.094682
C8 H23 1.093314
C9 C11 1.499677
C9 H25 1.089061
C9 H24 1.092611
C10 H27 1.091859
C10 H26 1.091779
C10 H28 1.090860

Solvation input

CPCM Dielectric -0.02070661Eh

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 -504.35078386 Eh
Nuclear Repulsion 632.08182075 Eh
Electronic Energy -1136.43260462 Eh
One Electron Energy -1937.32626678 Eh
Two Electron Energy 800.89366217 Eh
Potential Energy -1006.29729938 Eh
Kinetic Energy 501.94651552 Eh
Virial Ratio 2.00478989
Dispersion correction -0.010403378 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.47793 -15.34198 -0.86405
y 9.63069 -8.95015 0.68053
z 2.72749 -2.57427 0.15321
μ [Debye] 2.82264

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35078386 Eh
Final Single Point Energy -504.36118724
CPCM Dielectric -0.02070661 Eh
Nuclear Repulsion 632.08182075 Eh
Dispersion correction -0.010403378 Eh

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