GENERAL INFO

Title: pelargonic-acid_CONF35_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379091
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 0.969663
O1 C11 1.331035
O2 C11 1.206647
C3 H13 1.095652
C3 C4 1.523477
C3 C5 1.523429
C3 H12 1.095661
C4 H14 1.094654
C4 H15 1.096116
C4 C6 1.524589
C5 H17 1.095533
C5 C7 1.523365
C5 H16 1.095540
C6 C8 1.526255
C6 H18 1.094925
C6 H19 1.096099
C7 H20 1.093555
C7 H21 1.093464
C7 C9 1.519693
C8 C10 1.522327
C8 H22 1.093704
C8 H23 1.094932
C9 H24 1.095100
C9 H25 1.094867
C9 C11 1.501825
C10 H28 1.092523
C10 H27 1.091088
C10 H26 1.091394

Solvation input

CPCM Dielectric -0.01738502Eh

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 -504.36040395 Eh
Nuclear Repulsion 596.12401342 Eh
Electronic Energy -1100.48441737 Eh
One Electron Energy -1865.21684403 Eh
Two Electron Energy 764.73242666 Eh
Potential Energy -1006.30703968 Eh
Kinetic Energy 501.94663572 Eh
Virial Ratio 2.00480881
Dispersion correction -0.009087322 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.30478 -24.92996 0.37482
y 6.23250 -7.08259 -0.85009
z 0.96508 -0.80318 0.16190
μ [Debye] 2.39706

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.36040395 Eh
Final Single Point Energy -504.36949128
CPCM Dielectric -0.01738502 Eh
Nuclear Repulsion 596.12401342 Eh
Dispersion correction -0.009087322 Eh

Report data Creative Commons License
This HTML file Creative Commons License