GENERAL INFO

Title: pelargonic-acid_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379018
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 0.969900
O1 C11 1.333340
O2 C11 1.209295
C3 H12 1.095776
C3 C5 1.522992
C3 H13 1.094406
C3 C4 1.524191
C4 H15 1.095726
C4 H14 1.094562
C4 C6 1.525464
C5 H16 1.095304
C5 H17 1.095303
C5 C7 1.522705
C6 H19 1.094715
C6 H18 1.095880
C6 C8 1.524424
C7 C9 1.519228
C7 H20 1.093310
C7 H21 1.093411
C8 H23 1.094682
C8 C10 1.521367
C8 H22 1.093233
C9 H24 1.094492
C9 H25 1.094742
C9 C11 1.500086
C10 H26 1.091883
C10 H27 1.090860
C10 H28 1.091958

Solvation input

CPCM Dielectric -0.02121508Eh

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 -504.35292632 Eh
Nuclear Repulsion 598.34135839 Eh
Electronic Energy -1102.69428471 Eh
One Electron Energy -1869.68311401 Eh
Two Electron Energy 766.98882930 Eh
Potential Energy -1006.29831029 Eh
Kinetic Energy 501.94538397 Eh
Virial Ratio 2.00479642
Dispersion correction -0.009120991 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.76126 -23.19253 -0.43128
y 11.15211 -10.42540 0.72672
z 1.83691 -1.24119 0.59572
μ [Debye] 2.62802

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35292632 Eh
Final Single Point Energy -504.36204731
CPCM Dielectric -0.02121508 Eh
Nuclear Repulsion 598.34135839 Eh
Dispersion correction -0.009120991 Eh

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