GENERAL INFO

Title: pelargonic-acid_CONF201_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379040
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 0.969989
O1 C11 1.332209
O2 C11 1.210299
C3 C4 1.526262
C3 H13 1.094330
C3 H12 1.094515
C3 C5 1.525660
C4 H14 1.094533
C4 C6 1.523503
C4 H15 1.094889
C5 C7 1.522358
C5 H17 1.094261
C5 H16 1.094137
C6 H19 1.095987
C6 H18 1.095020
C6 C8 1.523579
C7 H20 1.094012
C7 H21 1.092596
C7 C9 1.532852
C8 H22 1.094373
C8 C10 1.520847
C8 H23 1.094364
C9 H25 1.090233
C9 H24 1.091963
C9 C11 1.498180
C10 H26 1.091746
C10 H28 1.090791
C10 H27 1.091745

Solvation input

CPCM Dielectric -0.02101307Eh

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 -504.35067390 Eh
Nuclear Repulsion 619.53617868 Eh
Electronic Energy -1123.88685258 Eh
One Electron Energy -1911.80842644 Eh
Two Electron Energy 787.92157386 Eh
Potential Energy -1006.30318125 Eh
Kinetic Energy 501.95250734 Eh
Virial Ratio 2.00477768
Dispersion correction -0.009896668 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.64186 -17.59484 1.04702
y 10.61359 -10.57847 0.03512
z -0.63635 0.33582 -0.30053
μ [Debye] 2.77022

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.3506739 Eh
Final Single Point Energy -504.36057057
CPCM Dielectric -0.02101307 Eh
Nuclear Repulsion 619.53617868 Eh
Dispersion correction -0.009896668 Eh

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