GENERAL INFO

Title: pelargonic-acid_CONF104_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379061
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 1.331596
O1 H29 0.970140
O2 C11 1.210224
C3 C5 1.525873
C3 H12 1.094585
C3 C4 1.526207
C3 H13 1.094521
C4 H14 1.094608
C4 H15 1.094908
C4 C6 1.523107
C5 H17 1.094484
C5 C7 1.524146
C5 H16 1.094164
C6 C8 1.523580
C6 H18 1.095285
C6 H19 1.096216
C7 H21 1.091738
C7 H20 1.094143
C7 C9 1.522711
C8 H23 1.094458
C8 H22 1.094459
C8 C10 1.520912
C9 C11 1.502379
C9 H25 1.091421
C9 H24 1.095602
C10 H27 1.091099
C10 H26 1.091920
C10 H28 1.092031

Solvation input

CPCM Dielectric -0.02099957Eh

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 -504.35149992 Eh
Nuclear Repulsion 621.66315860 Eh
Electronic Energy -1126.01465853 Eh
One Electron Energy -1916.36529542 Eh
Two Electron Energy 790.35063690 Eh
Potential Energy -1006.29483001 Eh
Kinetic Energy 501.94333008 Eh
Virial Ratio 2.00479769
Dispersion correction -0.010109155 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.11167 -20.62755 0.48412
y 6.41086 -7.24837 -0.83751
z 1.85484 -1.67996 0.17488
μ [Debye] 2.49871

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35149992 Eh
Final Single Point Energy -504.36160908
CPCM Dielectric -0.02099957 Eh
Nuclear Repulsion 621.6631586 Eh
Dispersion correction -0.010109155 Eh

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