GENERAL INFO

Title: dichlorprop_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377859
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H8Cl2O3
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 C9 1.723806
Cl2 C14 1.730465
O3 C6 1.410354
O3 C7 1.343885
O4 C11 1.323236
O4 H22 0.970382
O5 C11 1.204143
C6 C8 1.519908
C6 C11 1.519907
C6 H15 1.095167
C7 C9 1.397394
C7 C10 1.390236
C8 H16 1.088689
C8 H17 1.087794
C8 H18 1.089455
C9 C12 1.381701
C10 H19 1.081483
C10 C13 1.387170
C12 H20 1.080961
C12 C14 1.385851
C13 H21 1.080700
C13 C14 1.382237

Solvation input

CPCM Dielectric -0.02966991Eh

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 -1493.95128696 Eh
Nuclear Repulsion 1084.74596407 Eh
Electronic Energy -2578.69725103 Eh
One Electron Energy -4208.89819996 Eh
Two Electron Energy 1630.20094893 Eh
Potential Energy -2984.19626072 Eh
Kinetic Energy 1490.24497377 Eh
Virial Ratio 2.00248705
Dispersion correction -0.009692388 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.54147 17.74500 -1.79647
y -5.43289 4.09896 -1.33393
z 4.87505 -3.66736 1.20768
μ [Debye] 6.46296

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1493.95128696 Eh
Final Single Point Energy -1493.96097934
CPCM Dielectric -0.02966991 Eh
Nuclear Repulsion 1084.74596407 Eh
Dispersion correction -0.009692388 Eh

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