GENERAL INFO

Title: pelargonic-acid_CONF264_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379177
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 1.337840
O1 H29 0.966476
O2 C11 1.200157
C3 H12 1.094892
C3 C4 1.527185
C3 C5 1.523411
C3 H13 1.094657
C4 H15 1.093530
C4 H14 1.094477
C4 C6 1.528712
C5 C7 1.523756
C5 H16 1.096175
C5 H17 1.092782
C6 C8 1.526476
C6 H18 1.093539
C6 H19 1.094524
C7 H21 1.092265
C7 H20 1.093423
C7 C9 1.521328
C8 C10 1.522841
C8 H23 1.093693
C8 H22 1.093092
C9 C11 1.506751
C9 H25 1.095572
C9 H24 1.092667
C10 H28 1.091757
C10 H26 1.090137
C10 H27 1.090821

Total SCF energy

Value Units
Total Energy -504.34269803 Eh
Nuclear Repulsion 636.06354667 Eh
Electronic Energy -1140.40624470 Eh
One Electron Energy -1945.14529644 Eh
Two Electron Energy 804.73905174 Eh
Potential Energy -1006.32742816 Eh
Kinetic Energy 501.98473013 Eh
Virial Ratio 2.00469729
Dispersion correction -0.010678563 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.82770 -14.31238 -0.48467
y 11.23603 -10.99805 0.23798
z 1.74811 -2.01479 -0.26668
μ [Debye] 1.53070

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34269803 Eh
Final Single Point Energy -504.35337659
Nuclear Repulsion 636.06354667 Eh
Dispersion correction -0.010678563 Eh

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