GENERAL INFO

Title: pelargonic-acid_CONF123_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379131
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 0.969629
O1 C11 1.330151
O2 C11 1.207046
C3 C4 1.526247
C3 H12 1.094841
C3 C5 1.524334
C3 H13 1.095699
C4 H15 1.094773
C4 H14 1.095287
C4 C6 1.525479
C5 C7 1.523867
C5 H17 1.095795
C5 H16 1.094499
C6 C8 1.526539
C6 H19 1.095348
C6 H18 1.094882
C7 H20 1.093574
C7 H21 1.093525
C7 C9 1.519213
C8 H22 1.094915
C8 C10 1.522199
C8 H23 1.093676
C9 H24 1.095068
C9 C11 1.501679
C9 H25 1.095034
C10 H27 1.092328
C10 H26 1.091305
C10 H28 1.090982

Solvation input

CPCM Dielectric -0.01742194Eh

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 -504.35914856 Eh
Nuclear Repulsion 603.84269875 Eh
Electronic Energy -1108.20184731 Eh
One Electron Energy -1880.63187524 Eh
Two Electron Energy 772.43002794 Eh
Potential Energy -1006.30720242 Eh
Kinetic Energy 501.94805386 Eh
Virial Ratio 2.00480347
Dispersion correction -0.009437841 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.51564 -22.98726 0.52838
y 8.49157 -9.17378 -0.68221
z 1.91983 -1.52368 0.39615
μ [Debye] 2.41340

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35914856 Eh
Final Single Point Energy -504.3685864
CPCM Dielectric -0.01742194 Eh
Nuclear Repulsion 603.84269875 Eh
Dispersion correction -0.009437841 Eh

Report data Creative Commons License
This HTML file Creative Commons License