GENERAL INFO

Title: mecoprop_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377734
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 1.734733
O2 C5 1.408020
O2 C6 1.355374
O3 C14 1.323915
O3 H25 0.970327
O4 C14 1.204456
C5 C9 1.520077
C5 C14 1.520322
C5 H15 1.095207
C6 C8 1.388801
C6 C7 1.402041
C7 C10 1.386550
C7 C11 1.497717
C8 C12 1.389299
C8 H19 1.081446
C9 H16 1.089847
C9 H18 1.088263
C9 H17 1.088997
C10 H20 1.082456
C10 C13 1.388051
C11 H21 1.090848
C11 H23 1.088630
C11 H22 1.091129
C12 H24 1.081139
C12 C13 1.379816

Solvation input

CPCM Dielectric -0.02959656Eh

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 -1073.66461748 Eh
Nuclear Repulsion 982.28608145 Eh
Electronic Energy -2055.95069893 Eh
One Electron Energy -3421.86826664 Eh
Two Electron Energy 1365.91756771 Eh
Potential Energy -2144.03956530 Eh
Kinetic Energy 1070.37494782 Eh
Virial Ratio 2.00307338
Dispersion correction -0.010463115 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.93943 -16.04404 1.89538
y 8.55562 -8.90111 -0.34549
z -2.13908 1.12320 -1.01588
μ [Debye] 5.53614

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1073.66461748 Eh
Final Single Point Energy -1073.67508059
CPCM Dielectric -0.02959656 Eh
Nuclear Repulsion 982.28608145 Eh
Dispersion correction -0.010463115 Eh

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