GENERAL INFO

Title: mecoprop_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377736
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 1.735067
O2 C5 1.410028
O2 C6 1.351500
O3 H25 0.969471
O3 C14 1.324569
O4 C14 1.203852
C5 C14 1.515905
C5 H15 1.096057
C5 C9 1.523941
C6 C7 1.403322
C6 C8 1.389256
C7 C10 1.386138
C7 C11 1.497825
C8 C12 1.389596
C8 H19 1.081185
C9 H18 1.088527
C9 H17 1.089328
C9 H16 1.090165
C10 H20 1.082463
C10 C13 1.388183
C11 H21 1.090985
C11 H23 1.088591
C11 H22 1.091165
C12 H24 1.081179
C12 C13 1.379872

Solvation input

CPCM Dielectric -0.02976402Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1073.66188093 Eh
Nuclear Repulsion 966.24537325 Eh
Electronic Energy -2039.90725418 Eh
One Electron Energy -3389.51685692 Eh
Two Electron Energy 1349.60960274 Eh
Potential Energy -2144.03632750 Eh
Kinetic Energy 1070.37444657 Eh
Virial Ratio 2.00307129
Dispersion correction -0.010160299 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.32983 -13.87065 1.45918
y 1.16533 -2.47970 -1.31438
z -1.37857 0.90250 -0.47607
μ [Debye] 5.13634

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1073.66188093 Eh
Final Single Point Energy -1073.67204123
CPCM Dielectric -0.02976402 Eh
Nuclear Repulsion 966.24537325 Eh
Dispersion correction -0.010160299 Eh

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