GENERAL INFO

Title: pelargonic-acid_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379023
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 0.970172
O1 C11 1.331214
O2 C11 1.210036
C3 H12 1.095288
C3 C4 1.523321
C3 H13 1.095408
C3 C5 1.522874
C4 H14 1.094377
C4 H15 1.095792
C4 C6 1.524123
C5 H16 1.095131
C5 C7 1.523571
C5 H17 1.094888
C6 H18 1.094564
C6 H19 1.095572
C6 C8 1.526057
C7 H21 1.092882
C7 H20 1.092568
C7 C9 1.522317
C8 H22 1.093206
C8 H23 1.094420
C8 C10 1.522531
C9 H25 1.095549
C9 C11 1.501377
C9 H24 1.091355
C10 H26 1.092149
C10 H28 1.090713
C10 H27 1.090883

Solvation input

CPCM Dielectric -0.02086129Eh

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 -504.35245407 Eh
Nuclear Repulsion 609.73310133 Eh
Electronic Energy -1114.08555540 Eh
One Electron Energy -1892.61937755 Eh
Two Electron Energy 778.53382215 Eh
Potential Energy -1006.30243092 Eh
Kinetic Energy 501.94997685 Eh
Virial Ratio 2.00478629
Dispersion correction -0.009468096 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.72597 -19.11881 -0.39283
y 10.48254 -10.17958 0.30296
z -1.30049 0.40449 -0.89600
μ [Debye] 2.60323

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35245407 Eh
Final Single Point Energy -504.36192216
CPCM Dielectric -0.02086129 Eh
Nuclear Repulsion 609.73310133 Eh
Dispersion correction -0.009468096 Eh

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