GENERAL INFO

Title: mecoprop_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377746
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 1.729645
O2 C5 1.404758
O2 C6 1.367269
O3 H25 0.966418
O3 C14 1.336382
O4 C14 1.196083
C5 H15 1.098008
C5 C14 1.523249
C5 C9 1.522145
C6 C7 1.397091
C6 C8 1.386607
C7 C10 1.389641
C7 C11 1.500429
C8 H19 1.080773
C8 C12 1.385621
C9 H17 1.089797
C9 H18 1.089217
C9 H16 1.088176
C10 H20 1.082298
C10 C13 1.385315
C11 H23 1.089980
C11 H22 1.088776
C11 H21 1.092207
C12 H24 1.080960
C12 C13 1.383470

Total SCF energy

Value Units
Total Energy -1073.64799596 Eh
Nuclear Repulsion 981.53080584 Eh
Electronic Energy -2055.17880179 Eh
One Electron Energy -3419.76970761 Eh
Two Electron Energy 1364.59090581 Eh
Potential Energy -2144.07238226 Eh
Kinetic Energy 1070.42438630 Eh
Virial Ratio 2.00301152
Dispersion correction -0.010962757 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.70367 -16.64786 1.05580
y 10.56653 -10.01737 0.54917
z -0.34088 -0.37376 -0.71464
μ [Debye] 3.52845

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1073.64799596 Eh
Final Single Point Energy -1073.65895871
Nuclear Repulsion 981.53080584 Eh
Dispersion correction -0.010962757 Eh

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