GENERAL INFO

Title: pelargonic-acid_CONF38_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379010
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 C11 1.331289
O1 H29 0.970040
O2 C11 1.210395
C3 H12 1.095508
C3 C4 1.523894
C3 H13 1.095031
C3 C5 1.523791
C4 H15 1.095777
C4 H14 1.094516
C4 C6 1.523486
C5 C7 1.525587
C5 H17 1.095163
C5 H16 1.094341
C6 C8 1.525059
C6 H18 1.094513
C6 H19 1.095642
C7 H21 1.093042
C7 H20 1.091519
C7 C9 1.526667
C8 C10 1.522237
C8 H22 1.093284
C8 H23 1.094595
C9 H24 1.091305
C9 H25 1.095664
C9 C11 1.502329
C10 H26 1.091027
C10 H28 1.090982
C10 H27 1.092331

Solvation input

CPCM Dielectric -0.02097172Eh

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 -504.35070951 Eh
Nuclear Repulsion 630.86136909 Eh
Electronic Energy -1135.21207860 Eh
One Electron Energy -1934.87486545 Eh
Two Electron Energy 799.66278685 Eh
Potential Energy -1006.29555815 Eh
Kinetic Energy 501.94484865 Eh
Virial Ratio 2.00479308
Dispersion correction -0.010354236 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.04976 -15.03894 0.01082
y 9.52040 -9.53664 -0.01623
z -2.79438 1.80823 -0.98614
μ [Debye] 2.50707

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35070951 Eh
Final Single Point Energy -504.36106374
CPCM Dielectric -0.02097172 Eh
Nuclear Repulsion 630.86136909 Eh
Dispersion correction -0.010354236 Eh

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