GENERAL INFO

Title: pelargonic-acid_CONF50_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379002
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 0.969734
O1 C11 1.332128
O2 C11 1.210200
C3 H13 1.094147
C3 C5 1.523339
C3 H12 1.095558
C3 C4 1.524242
C4 H15 1.095396
C4 C6 1.525358
C4 H14 1.094552
C5 H16 1.095061
C5 C7 1.523078
C5 H17 1.095452
C6 H18 1.095648
C6 H19 1.094658
C6 C8 1.524389
C7 H20 1.092507
C7 C9 1.530871
C7 H21 1.092706
C8 C10 1.521179
C8 H23 1.094576
C8 H22 1.093130
C9 H25 1.093044
C9 C11 1.500465
C9 H24 1.089753
C10 H27 1.090777
C10 H28 1.091707
C10 H26 1.091772

Solvation input

CPCM Dielectric -0.02119915Eh

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 -504.35168667 Eh
Nuclear Repulsion 612.06220957 Eh
Electronic Energy -1116.41389624 Eh
One Electron Energy -1897.04730343 Eh
Two Electron Energy 780.63340719 Eh
Potential Energy -1006.30170381 Eh
Kinetic Energy 501.95001714 Eh
Virial Ratio 2.00478468
Dispersion correction -0.009677272 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.10050 -20.76278 0.33772
y 8.96431 -9.03362 -0.06931
z 4.27234 -3.23257 1.03977
μ [Debye] 2.78439

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35168667 Eh
Final Single Point Energy -504.36136394
CPCM Dielectric -0.02119915 Eh
Nuclear Repulsion 612.06220957 Eh
Dispersion correction -0.009677272 Eh

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