GENERAL INFO

Title: mecoprop_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377735
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 1.733834
O2 C5 1.414556
O2 C6 1.372092
O3 H25 0.970142
O3 C14 1.325223
O4 C14 1.204749
C5 C14 1.518842
C5 H15 1.094474
C5 C9 1.518933
C6 C7 1.397655
C6 C8 1.388099
C7 C11 1.499275
C7 C10 1.392253
C8 H19 1.081181
C8 C12 1.385314
C9 H17 1.090067
C9 H18 1.089502
C9 H16 1.088467
C10 H20 1.082546
C10 C13 1.384401
C11 H21 1.091901
C11 H22 1.089035
C11 H23 1.089349
C12 H24 1.081105
C12 C13 1.384203

Solvation input

CPCM Dielectric -0.02832825Eh

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 -1073.66037786 Eh
Nuclear Repulsion 983.50558377 Eh
Electronic Energy -2057.16596163 Eh
One Electron Energy -3424.20519048 Eh
Two Electron Energy 1367.03922884 Eh
Potential Energy -2144.03762167 Eh
Kinetic Energy 1070.37724380 Eh
Virial Ratio 2.00306727
Dispersion correction -0.010928860 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.81089 -16.46716 1.34373
y 10.56554 -9.60754 0.95800
z -0.16072 -1.10831 -1.26903
μ [Debye] 5.29148

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1073.66037786 Eh
Final Single Point Energy -1073.67130672
CPCM Dielectric -0.02832825 Eh
Nuclear Repulsion 983.50558377 Eh
Dispersion correction -0.010928860 Eh

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