GENERAL INFO

Title: pelargonic-acid_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379003
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 0.970345
O1 C11 1.331802
O2 C11 1.210553
C3 C4 1.524762
C3 H12 1.094587
C3 C5 1.523625
C3 H13 1.095080
C4 H14 1.095034
C4 H15 1.095257
C4 C6 1.523329
C5 H16 1.094865
C5 C7 1.526701
C5 H17 1.094130
C6 H18 1.095178
C6 H19 1.095286
C6 C8 1.523271
C7 H21 1.091211
C7 H20 1.092313
C7 C9 1.526663
C8 H22 1.094073
C8 H23 1.093917
C8 C10 1.521818
C9 H25 1.090840
C9 C11 1.502069
C9 H24 1.095762
C10 H27 1.090558
C10 H26 1.091538
C10 H28 1.091543

Solvation input

CPCM Dielectric -0.02102705Eh

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 -504.35174557 Eh
Nuclear Repulsion 626.17849335 Eh
Electronic Energy -1130.53023892 Eh
One Electron Energy -1925.51443417 Eh
Two Electron Energy 794.98419526 Eh
Potential Energy -1006.29449984 Eh
Kinetic Energy 501.94275427 Eh
Virial Ratio 2.00479933
Dispersion correction -0.010058728 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.86832 -15.05162 -0.18330
y 9.20120 -9.07566 0.12554
z 2.15251 -1.15609 0.99642
μ [Debye] 2.59488

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35174557 Eh
Final Single Point Energy -504.3618043
CPCM Dielectric -0.02102705 Eh
Nuclear Repulsion 626.17849335 Eh
Dispersion correction -0.010058728 Eh

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