GENERAL INFO

Title: pelargonic-acid_CONF215_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379113
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 1.330994
O1 H29 0.969554
O2 C11 1.207197
C3 H13 1.094603
C3 C4 1.525191
C3 H12 1.095609
C3 C5 1.526424
C4 H14 1.094771
C4 H15 1.094834
C4 C6 1.524943
C5 H16 1.094757
C5 H17 1.095253
C5 C7 1.524782
C6 C8 1.526167
C6 H19 1.094843
C6 H18 1.095800
C7 H20 1.093235
C7 H21 1.091631
C7 C9 1.531821
C8 H23 1.093646
C8 H22 1.094674
C8 C10 1.522399
C9 H24 1.093525
C9 H25 1.090220
C9 C11 1.502444
C10 H27 1.091290
C10 H26 1.090957
C10 H28 1.092321

Solvation input

CPCM Dielectric -0.01736386Eh

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 -504.35793559 Eh
Nuclear Repulsion 615.83347521 Eh
Electronic Energy -1120.19141080 Eh
One Electron Energy -1904.53325708 Eh
Two Electron Energy 784.34184628 Eh
Potential Energy -1006.30429507 Eh
Kinetic Energy 501.94635948 Eh
Virial Ratio 2.00480445
Dispersion correction -0.009948222 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.76612 -22.18131 0.58480
y 4.56329 -4.80938 -0.24609
z 0.80198 0.05985 0.86184
μ [Debye] 2.72022

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35793559 Eh
Final Single Point Energy -504.36788381
CPCM Dielectric -0.01736386 Eh
Nuclear Repulsion 615.83347521 Eh
Dispersion correction -0.009948222 Eh

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