GENERAL INFO

Title: pelargonic-acid_CONF181_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379043
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 0.970064
O1 C11 1.331869
O2 C11 1.210255
C3 C4 1.523482
C3 H12 1.094664
C3 H13 1.095780
C3 C5 1.523597
C4 H15 1.095940
C4 H14 1.094561
C4 C6 1.523967
C5 C7 1.524308
C5 H16 1.094125
C5 H17 1.094940
C6 H19 1.095826
C6 H18 1.094655
C6 C8 1.525587
C7 H21 1.093532
C7 H20 1.092632
C7 C9 1.534474
C8 H23 1.094666
C8 C10 1.522167
C8 H22 1.093254
C9 C11 1.498518
C9 H24 1.090083
C9 H25 1.091280
C10 H28 1.090932
C10 H26 1.090820
C10 H27 1.092131

Solvation input

CPCM Dielectric -0.02110580Eh

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 -504.35066837 Eh
Nuclear Repulsion 605.34282985 Eh
Electronic Energy -1109.69349822 Eh
One Electron Energy -1883.51140450 Eh
Two Electron Energy 773.81790628 Eh
Potential Energy -1006.30062812 Eh
Kinetic Energy 501.94995974 Eh
Virial Ratio 2.00478276
Dispersion correction -0.009514472 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.37475 -22.17075 0.20400
y 10.20867 -9.75991 0.44877
z -1.85651 0.91345 -0.94306
μ [Debye] 2.70481

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35066837 Eh
Final Single Point Energy -504.36018284
CPCM Dielectric -0.0211058 Eh
Nuclear Repulsion 605.34282985 Eh
Dispersion correction -0.009514472 Eh

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