GENERAL INFO

Title: pelargonic-acid_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379124
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 1.328593
O1 H29 0.970427
O2 C11 1.208052
C3 H13 1.096011
C3 C4 1.523496
C3 H12 1.094828
C3 C5 1.524362
C4 H15 1.095734
C4 C6 1.523183
C4 H14 1.095791
C5 C7 1.526407
C5 H17 1.095519
C5 H16 1.094654
C6 H19 1.095824
C6 C8 1.523323
C6 H18 1.095907
C7 H21 1.093317
C7 H20 1.092081
C7 C9 1.525500
C8 H22 1.094679
C8 H23 1.094656
C8 C10 1.520755
C9 H25 1.090166
C9 H24 1.095722
C9 C11 1.503402
C10 H28 1.092024
C10 H27 1.091260
C10 H26 1.092132

Solvation input

CPCM Dielectric -0.01725659Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -504.35969101 Eh
Nuclear Repulsion 616.12209986 Eh
Electronic Energy -1120.48179088 Eh
One Electron Energy -1905.21164337 Eh
Two Electron Energy 784.72985250 Eh
Potential Energy -1006.30873201 Eh
Kinetic Energy 501.94904100 Eh
Virial Ratio 2.00480258
Dispersion correction -0.009654931 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.82365 -18.41827 0.40539
y 9.45631 -9.57646 -0.12016
z 3.07119 -2.25983 0.81136
μ [Debye] 2.32555

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35969101 Eh
Final Single Point Energy -504.36934595
CPCM Dielectric -0.01725659 Eh
Nuclear Repulsion 616.12209986 Eh
Dispersion correction -0.009654931 Eh

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