GENERAL INFO

Title: pelargonic-acid_CONF144_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379126
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 1.331090
O1 H29 0.969818
O2 C11 1.207774
C3 H13 1.096374
C3 C5 1.524427
C3 C4 1.524577
C3 H12 1.093422
C4 C6 1.526256
C4 H14 1.095983
C4 H15 1.094873
C5 H17 1.096116
C5 H16 1.094546
C5 C7 1.525602
C6 H19 1.096175
C6 H18 1.095000
C6 C8 1.524355
C7 H21 1.093123
C7 H20 1.092370
C7 C9 1.533567
C8 C10 1.521204
C8 H22 1.094973
C8 H23 1.093531
C9 C11 1.501076
C9 H25 1.089381
C9 H24 1.093082
C10 H27 1.092210
C10 H26 1.092145
C10 H28 1.091290

Solvation input

CPCM Dielectric -0.01701621Eh

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 -504.35812480 Eh
Nuclear Repulsion 631.92772982 Eh
Electronic Energy -1136.28585462 Eh
One Electron Energy -1936.98011013 Eh
Two Electron Energy 800.69425550 Eh
Potential Energy -1006.30377028 Eh
Kinetic Energy 501.94564548 Eh
Virial Ratio 2.00480626
Dispersion correction -0.010403239 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.48666 -15.29567 -0.80902
y 9.63975 -9.00244 0.63731
z 2.72327 -2.59037 0.13290
μ [Debye] 2.63947

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.3581248 Eh
Final Single Point Energy -504.36852804
CPCM Dielectric -0.01701621 Eh
Nuclear Repulsion 631.92772982 Eh
Dispersion correction -0.010403239 Eh

Report data Creative Commons License
This HTML file Creative Commons License