GENERAL INFO

Title: mecoprop_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377739
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 1.735065
O2 C5 1.410862
O2 C6 1.350508
O3 H25 0.969996
O3 C14 1.318418
O4 C14 1.205191
C5 C9 1.524509
C5 H15 1.094800
C5 C14 1.515258
C6 C7 1.403407
C6 C8 1.389185
C7 C10 1.386217
C7 C11 1.497879
C8 C12 1.389415
C8 H19 1.081232
C9 H17 1.090386
C9 H16 1.089536
C9 H18 1.089541
C10 H20 1.082642
C10 C13 1.388248
C11 H21 1.091546
C11 H23 1.088946
C11 H22 1.091206
C12 H24 1.081432
C12 C13 1.379743

Solvation input

CPCM Dielectric -0.02259171Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1073.66638857 Eh
Nuclear Repulsion 967.60567136 Eh
Electronic Energy -2041.27205993 Eh
One Electron Energy -3391.89344694 Eh
Two Electron Energy 1350.62138701 Eh
Potential Energy -2144.05370542 Eh
Kinetic Energy 1070.38731685 Eh
Virial Ratio 2.00306344
Dispersion correction -0.010239306 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.57527 -13.69704 0.87823
y 3.71126 -3.16648 0.54478
z -0.23903 0.17750 -0.06153
μ [Debye] 2.63153

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1073.66638857 Eh
Final Single Point Energy -1073.67662787
CPCM Dielectric -0.02259171 Eh
Nuclear Repulsion 967.60567136 Eh
Dispersion correction -0.010239306 Eh

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