GENERAL INFO

Title: pelargonic-acid_CONF59_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379076
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 0.970532
O1 C11 1.328752
O2 C11 1.208404
C3 H12 1.094639
C3 C4 1.526618
C3 H13 1.095156
C3 C5 1.525340
C4 H14 1.095801
C4 H15 1.094828
C4 C6 1.524633
C5 H17 1.094570
C5 C7 1.526539
C5 H16 1.094733
C6 C8 1.523927
C6 H18 1.096100
C6 H19 1.094566
C7 H21 1.093021
C7 H20 1.092317
C7 C9 1.530756
C8 H23 1.094535
C8 H22 1.094586
C8 C10 1.521365
C9 H25 1.089411
C9 H24 1.093472
C9 C11 1.503067
C10 H26 1.091164
C10 H27 1.091953
C10 H28 1.091912

Solvation input

CPCM Dielectric -0.01722267Eh

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 -504.35820882 Eh
Nuclear Repulsion 633.86224267 Eh
Electronic Energy -1138.22045149 Eh
One Electron Energy -1940.66270664 Eh
Two Electron Energy 802.44225515 Eh
Potential Energy -1006.30342990 Eh
Kinetic Energy 501.94522108 Eh
Virial Ratio 2.00480727
Dispersion correction -0.010433445 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.29940 -14.05281 0.24659
y 9.39636 -9.04853 0.34783
z 1.57570 -0.70491 0.87080
μ [Debye] 2.46447

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35820882 Eh
Final Single Point Energy -504.36864226
CPCM Dielectric -0.01722267 Eh
Nuclear Repulsion 633.86224267 Eh
Dispersion correction -0.010433445 Eh

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