GENERAL INFO

Title: pelargonic-acid_CONF287_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379028
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 1.330159
O1 H29 0.970622
O2 C11 1.210839
C3 C4 1.523869
C3 H12 1.093777
C3 H13 1.095971
C3 C5 1.524021
C4 H14 1.094809
C4 H15 1.094564
C4 C6 1.526785
C5 H17 1.095665
C5 C7 1.525993
C5 H16 1.094044
C6 H18 1.094744
C6 H19 1.094594
C6 C8 1.527256
C7 H21 1.092506
C7 H20 1.092054
C7 C9 1.529572
C8 H23 1.093302
C8 H22 1.093464
C8 C10 1.521482
C9 H25 1.089072
C9 H24 1.093861
C9 C11 1.501660
C10 H26 1.090934
C10 H27 1.092171
C10 H28 1.091496

Solvation input

CPCM Dielectric -0.02101016Eh

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 -504.35003462 Eh
Nuclear Repulsion 644.58959950 Eh
Electronic Energy -1148.93963411 Eh
One Electron Energy -1962.09776922 Eh
Two Electron Energy 813.15813510 Eh
Potential Energy -1006.29456078 Eh
Kinetic Energy 501.94452616 Eh
Virial Ratio 2.00479238
Dispersion correction -0.011023050 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.02669 -12.39213 0.63456
y 9.00417 -8.90269 0.10148
z 2.93963 -2.12260 0.81703
μ [Debye] 2.64212

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35003462 Eh
Final Single Point Energy -504.36105767
CPCM Dielectric -0.02101016 Eh
Nuclear Repulsion 644.5895995 Eh
Dispersion correction -0.011023050 Eh

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