GENERAL INFO

Title: pelargonic-acid_CONF272_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379030
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 1.330566
O1 H29 0.970438
O2 C11 1.210469
C3 H13 1.094159
C3 C4 1.526407
C3 C5 1.524733
C3 H12 1.094748
C4 C6 1.528038
C4 H14 1.093598
C4 H15 1.094535
C5 H16 1.094838
C5 H17 1.094337
C5 C7 1.526031
C6 H18 1.094658
C6 H19 1.093678
C6 C8 1.526723
C7 H20 1.092606
C7 H21 1.092099
C7 C9 1.529128
C8 H23 1.093210
C8 H22 1.094300
C8 C10 1.522317
C9 H24 1.089037
C9 H25 1.093871
C9 C11 1.501703
C10 H28 1.092251
C10 H27 1.090873
C10 H26 1.091105

Solvation input

CPCM Dielectric -0.02081773Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -504.34934060 Eh
Nuclear Repulsion 657.11699960 Eh
Electronic Energy -1161.46634019 Eh
One Electron Energy -1987.14534989 Eh
Two Electron Energy 825.67900970 Eh
Potential Energy -1006.29360432 Eh
Kinetic Energy 501.94426372 Eh
Virial Ratio 2.00479152
Dispersion correction -0.011871172 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.67902 -11.15771 0.52131
y 9.34887 -9.19876 0.15011
z -2.20332 1.38099 -0.82233
μ [Debye] 2.50405

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.3493406 Eh
Final Single Point Energy -504.36121177
CPCM Dielectric -0.02081773 Eh
Nuclear Repulsion 657.1169996 Eh
Dispersion correction -0.011871172 Eh

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