GENERAL INFO

Title: pelargonic-acid_CONF68_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378993
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 0.969959
O1 C11 1.332813
O2 C11 1.209491
C3 H12 1.094705
C3 H13 1.095017
C3 C5 1.524645
C3 C4 1.525839
C4 H15 1.094574
C4 H14 1.095686
C4 C6 1.523705
C5 H16 1.094511
C5 C7 1.524739
C5 H17 1.094184
C6 H18 1.095966
C6 H19 1.094448
C6 C8 1.523166
C7 H20 1.092177
C7 H21 1.093740
C7 C9 1.520885
C8 H23 1.094346
C8 H22 1.094312
C8 C10 1.520883
C9 H24 1.093181
C9 C11 1.500163
C9 H25 1.095611
C10 H27 1.090797
C10 H26 1.091740
C10 H28 1.091681

Solvation input

CPCM Dielectric -0.02124320Eh

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 -504.35181600 Eh
Nuclear Repulsion 607.61082967 Eh
Electronic Energy -1111.96264566 Eh
One Electron Energy -1888.09884341 Eh
Two Electron Energy 776.13619775 Eh
Potential Energy -1006.30119979 Eh
Kinetic Energy 501.94938379 Eh
Virial Ratio 2.00478620
Dispersion correction -0.009498345 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.75627 -22.07273 0.68354
y 8.95211 -9.33007 -0.37796
z 0.38417 0.27448 0.65866
μ [Debye] 2.59700

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.351816 Eh
Final Single Point Energy -504.36131434
CPCM Dielectric -0.0212432 Eh
Nuclear Repulsion 607.61082967 Eh
Dispersion correction -0.009498345 Eh

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