GENERAL INFO

Title: mecoprop_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377733
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 1.734603
O2 C5 1.408443
O2 C6 1.356794
O3 C14 1.320793
O3 H25 0.970408
O4 C14 1.207255
C5 C14 1.520312
C5 H15 1.094581
C5 C9 1.520076
C6 C8 1.391503
C6 C7 1.401222
C7 C10 1.388966
C7 C11 1.501462
C8 H19 1.081371
C8 C12 1.387081
C9 H18 1.088403
C9 H17 1.089042
C9 H16 1.089739
C10 H20 1.082945
C10 C13 1.385466
C11 H22 1.091750
C11 H21 1.090305
C11 H23 1.086726
C12 H24 1.080994
C12 C13 1.381075

Solvation input

CPCM Dielectric -0.02632238Eh

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 -1073.66172121 Eh
Nuclear Repulsion 982.21823019 Eh
Electronic Energy -2055.87995140 Eh
One Electron Energy -3421.31149877 Eh
Two Electron Energy 1365.43154737 Eh
Potential Energy -2144.03251806 Eh
Kinetic Energy 1070.37079685 Eh
Virial Ratio 2.00307456
Dispersion correction -0.010446783 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.79755 -15.92308 0.87446
y 9.59968 -8.83188 0.76780
z -0.85965 1.12094 0.26129
μ [Debye] 3.03154

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1073.66172121 Eh
Final Single Point Energy -1073.672168
CPCM Dielectric -0.02632238 Eh
Nuclear Repulsion 982.21823019 Eh
Dispersion correction -0.010446783 Eh

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