GENERAL INFO

Title: pelargonic-acid_CONF335_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379093
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 1.330814
O1 H29 0.969907
O2 C11 1.207686
C3 C4 1.523991
C3 H12 1.095067
C3 C5 1.524713
C3 H13 1.094837
C4 C6 1.526961
C4 H15 1.094845
C4 H14 1.094837
C5 H17 1.094507
C5 H16 1.095640
C5 C7 1.525914
C6 C8 1.527103
C6 H18 1.095030
C6 H19 1.094881
C7 H20 1.092967
C7 H21 1.092161
C7 C9 1.533316
C8 C10 1.521761
C8 H23 1.093718
C8 H22 1.093705
C9 H25 1.093278
C9 C11 1.501415
C9 H24 1.089222
C10 H28 1.091185
C10 H26 1.091193
C10 H27 1.092364

Solvation input

CPCM Dielectric -0.01709829Eh

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 -504.35715172 Eh
Nuclear Repulsion 633.75655626 Eh
Electronic Energy -1138.11370798 Eh
One Electron Energy -1940.55179576 Eh
Two Electron Energy 802.43808778 Eh
Potential Energy -1006.30437727 Eh
Kinetic Energy 501.94722555 Eh
Virial Ratio 2.00480115
Dispersion correction -0.010742792 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.13217 -16.68330 -0.55113
y 11.13250 -10.29538 0.83712
z -0.98316 1.04337 0.06020
μ [Debye] 2.55214

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35715172 Eh
Final Single Point Energy -504.36789452
CPCM Dielectric -0.01709829 Eh
Nuclear Repulsion 633.75655626 Eh
Dispersion correction -0.010742792 Eh

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