GENERAL INFO

Title: mecoprop_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377747
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H11ClO3
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
Cl1 C13 1.730149
O2 C5 1.399259
O2 C6 1.350272
O3 H25 0.966298
O3 C14 1.337274
O4 C14 1.193408
C5 C14 1.520060
C5 H15 1.098538
C5 C9 1.526973
C6 C7 1.402515
C6 C8 1.388438
C7 C10 1.384272
C7 C11 1.498544
C8 C12 1.389416
C8 H19 1.081519
C9 H18 1.088331
C9 H17 1.089309
C9 H16 1.089879
C10 H20 1.082252
C10 C13 1.388344
C11 H21 1.090339
C11 H23 1.088702
C11 H22 1.090615
C12 H24 1.080951
C12 C13 1.378773

Total SCF energy

Value Units
Total Energy -1073.64884929 Eh
Nuclear Repulsion 966.51647476 Eh
Electronic Energy -2040.16532405 Eh
One Electron Energy -3389.60113934 Eh
Two Electron Energy 1349.43581529 Eh
Potential Energy -2144.07216035 Eh
Kinetic Energy 1070.42331106 Eh
Virial Ratio 2.00301333
Dispersion correction -0.010166776 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.37157 -14.24476 1.12681
y 1.32353 -2.05065 -0.72712
z -1.52962 1.18884 -0.34077
μ [Debye] 3.51699

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1073.64884929 Eh
Final Single Point Energy -1073.65901607
Nuclear Repulsion 966.51647476 Eh
Dispersion correction -0.010166776 Eh

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