GENERAL INFO

Title: mecoprop_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377732
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 1.735429
O2 C5 1.411796
O2 C6 1.351079
O3 H25 0.970249
O3 C14 1.319530
O4 C14 1.207227
C5 C9 1.517753
C5 H15 1.098809
C5 C14 1.517932
C6 C7 1.403338
C6 C8 1.389027
C7 C10 1.386067
C7 C11 1.497817
C8 C12 1.389606
C8 H19 1.081161
C9 H17 1.090049
C9 H16 1.087905
C9 H18 1.089240
C10 H20 1.082377
C10 C13 1.387987
C11 H22 1.091351
C11 H23 1.088507
C11 H21 1.090740
C12 H24 1.081072
C12 C13 1.379808

Solvation input

CPCM Dielectric -0.02750453Eh

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 -1073.66071413 Eh
Nuclear Repulsion 968.13210082 Eh
Electronic Energy -2041.79281495 Eh
One Electron Energy -3393.01107184 Eh
Two Electron Energy 1351.21825689 Eh
Potential Energy -2144.03965900 Eh
Kinetic Energy 1070.37894488 Eh
Virial Ratio 2.00306599
Dispersion correction -0.010195045 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.51857 -13.92205 0.59653
y 3.21602 -3.18983 0.02619
z -0.52290 0.86801 0.34510
μ [Debye] 1.75297

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1073.66071413 Eh
Final Single Point Energy -1073.67090917
CPCM Dielectric -0.02750453 Eh
Nuclear Repulsion 968.13210082 Eh
Dispersion correction -0.010195045 Eh

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