GENERAL INFO

Title: pelargonic-acid_CONF262_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379032
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 1.331718
O1 H29 0.970005
O2 C11 1.210324
C3 C4 1.525552
C3 H12 1.095616
C3 C5 1.523945
C3 H13 1.094438
C4 H15 1.093491
C4 C6 1.524273
C4 H14 1.096066
C5 C7 1.521708
C5 H16 1.095314
C5 H17 1.093844
C6 H18 1.096264
C6 H19 1.093533
C6 C8 1.526223
C7 H20 1.093388
C7 H21 1.093636
C7 C9 1.532811
C8 C10 1.522131
C8 H22 1.094744
C8 H23 1.093219
C9 C11 1.498463
C9 H24 1.090487
C9 H25 1.091476
C10 H28 1.090749
C10 H26 1.090960
C10 H27 1.092189

Solvation input

CPCM Dielectric -0.02101572Eh

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 -504.35038577 Eh
Nuclear Repulsion 603.34877126 Eh
Electronic Energy -1107.69915703 Eh
One Electron Energy -1879.50158139 Eh
Two Electron Energy 771.80242436 Eh
Potential Energy -1006.30404888 Eh
Kinetic Energy 501.95366311 Eh
Virial Ratio 2.00477479
Dispersion correction -0.009470250 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.56918 -23.45094 0.11824
y 10.12734 -9.08374 1.04360
z 1.58663 -1.27520 0.31143
μ [Debye] 2.78448

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35038577 Eh
Final Single Point Energy -504.35985602
CPCM Dielectric -0.02101572 Eh
Nuclear Repulsion 603.34877126 Eh
Dispersion correction -0.009470250 Eh

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