GENERAL INFO

Title: pelargonic-acid_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379065
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 0.969744
O1 C11 1.330598
O2 C11 1.207583
C3 H12 1.095456
C3 C5 1.523153
C3 C4 1.523215
C3 H13 1.095453
C4 C6 1.523211
C4 H14 1.095553
C4 H15 1.095603
C5 H16 1.095140
C5 H17 1.095056
C5 C7 1.522411
C6 H19 1.095743
C6 H18 1.095718
C6 C8 1.523329
C7 C9 1.533194
C7 H20 1.093606
C7 H21 1.093844
C8 C10 1.520908
C8 H23 1.094562
C8 H22 1.094580
C9 H24 1.090789
C9 H25 1.091762
C9 C11 1.500374
C10 H28 1.091214
C10 H26 1.092028
C10 H27 1.091929

Solvation input

CPCM Dielectric -0.01725889Eh

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 -504.36031528 Eh
Nuclear Repulsion 592.51024109 Eh
Electronic Energy -1096.87055637 Eh
One Electron Energy -1857.81769950 Eh
Two Electron Energy 760.94714313 Eh
Potential Energy -1006.31457792 Eh
Kinetic Energy 501.95426265 Eh
Virial Ratio 2.00479337
Dispersion correction -0.008918344 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.18279 -24.70602 0.47677
y 9.55279 -9.44018 0.11261
z 2.22870 -1.32281 0.90589
μ [Debye] 2.61771

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.36031528 Eh
Final Single Point Energy -504.36923362
CPCM Dielectric -0.01725889 Eh
Nuclear Repulsion 592.51024109 Eh
Dispersion correction -0.008918344 Eh

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