GENERAL INFO

Title: pelargonic-acid_CONF259_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379107
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 1.331768
O1 H29 0.969656
O2 C11 1.207302
C3 C4 1.527856
C3 H12 1.094610
C3 C5 1.526521
C3 H13 1.094813
C4 C6 1.525145
C4 H15 1.095261
C4 H14 1.093748
C5 H16 1.094969
C5 H17 1.094441
C5 C7 1.523451
C6 H18 1.095407
C6 C8 1.526310
C6 H19 1.095511
C7 H20 1.092059
C7 H21 1.093244
C7 C9 1.529108
C8 C10 1.522528
C8 H22 1.093692
C8 H23 1.094877
C9 H24 1.094439
C9 H25 1.090378
C9 C11 1.502666
C10 H27 1.090999
C10 H26 1.091318
C10 H28 1.092472

Solvation input

CPCM Dielectric -0.01728684Eh

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 -504.35698207 Eh
Nuclear Repulsion 646.48406201 Eh
Electronic Energy -1150.84104409 Eh
One Electron Energy -1965.81290600 Eh
Two Electron Energy 814.97186191 Eh
Potential Energy -1006.30292918 Eh
Kinetic Energy 501.94594710 Eh
Virial Ratio 2.00480338
Dispersion correction -0.011219292 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.32286 -12.61680 0.70606
y 9.63703 -9.32490 0.31213
z -2.49359 1.79466 -0.69893
μ [Debye] 2.64695

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35698207 Eh
Final Single Point Energy -504.36820137
CPCM Dielectric -0.01728684 Eh
Nuclear Repulsion 646.48406201 Eh
Dispersion correction -0.011219292 Eh

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