GENERAL INFO

Title: pelargonic-acid_CONF366_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379159
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 1.340107
O1 H29 0.966204
O2 C11 1.199704
C3 H13 1.094045
C3 C4 1.524177
C3 H12 1.096048
C3 C5 1.524292
C4 H14 1.094445
C4 H15 1.094503
C4 C6 1.526545
C5 H16 1.095206
C5 H17 1.094090
C5 C7 1.525371
C6 H19 1.094491
C6 H18 1.094484
C6 C8 1.527260
C7 H20 1.093182
C7 H21 1.092904
C7 C9 1.533505
C8 H22 1.093049
C8 H23 1.093533
C8 C10 1.522513
C9 H25 1.091545
C9 H24 1.090502
C9 C11 1.503650
C10 H28 1.091663
C10 H26 1.090132
C10 H27 1.090934

Total SCF energy

Value Units
Total Energy -504.34132471 Eh
Nuclear Repulsion 619.01055618 Eh
Electronic Energy -1123.35188089 Eh
One Electron Energy -1910.72206046 Eh
Two Electron Energy 787.37017957 Eh
Potential Energy -1006.32570655 Eh
Kinetic Energy 501.98438184 Eh
Virial Ratio 2.00469525
Dispersion correction -0.010118555 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.11650 -18.52581 0.59069
y 10.92469 -10.62722 0.29747
z 1.13500 -1.65409 -0.51910
μ [Debye] 2.13703

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34132471 Eh
Final Single Point Energy -504.35144327
Nuclear Repulsion 619.01055618 Eh
Dispersion correction -0.010118555 Eh

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