GENERAL INFO

Title: pelargonic-acid_CONF367_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379158
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 1.339972
O1 H29 0.966254
O2 C11 1.199937
C3 H12 1.094978
C3 C4 1.524261
C3 C5 1.523955
C3 H13 1.094854
C4 C6 1.526595
C4 H14 1.094479
C4 H15 1.094471
C5 H16 1.095237
C5 C7 1.525178
C5 H17 1.094191
C6 H18 1.094447
C6 C8 1.527165
C6 H19 1.094519
C7 H21 1.092403
C7 H20 1.093569
C7 C9 1.533374
C8 H22 1.093503
C8 H23 1.092989
C8 C10 1.522549
C9 H24 1.092524
C9 C11 1.503857
C9 H25 1.089319
C10 H26 1.090873
C10 H27 1.090114
C10 H28 1.091644

Total SCF energy

Value Units
Total Energy -504.34131312 Eh
Nuclear Repulsion 616.21588344 Eh
Electronic Energy -1120.55719656 Eh
One Electron Energy -1905.16955426 Eh
Two Electron Energy 784.61235770 Eh
Potential Energy -1006.32661453 Eh
Kinetic Energy 501.98530141 Eh
Virial Ratio 2.00469339
Dispersion correction -0.010058937 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.33503 -19.40886 -0.07382
y 11.87484 -11.13884 0.73599
z -0.04069 0.17921 0.13852
μ [Debye] 1.91282

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34131312 Eh
Final Single Point Energy -504.35137205
Nuclear Repulsion 616.21588344 Eh
Dispersion correction -0.010058937 Eh

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