GENERAL INFO

Title: dichlorprop_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377858
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 1.724439
Cl2 C14 1.730870
O3 C6 1.413962
O3 C7 1.340868
O4 C11 1.316820
O4 H22 0.970557
O5 C11 1.208017
C6 C8 1.521714
C6 H15 1.096057
C6 C11 1.515576
C7 C9 1.398701
C7 C10 1.390868
C8 H17 1.089987
C8 H18 1.089220
C8 H16 1.088356
C9 C12 1.381641
C10 H19 1.080987
C10 C13 1.387382
C12 H20 1.081137
C12 C14 1.386151
C13 H21 1.080856
C13 C14 1.381933

Solvation input

CPCM Dielectric -0.02784166Eh

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 -1493.94749899 Eh
Nuclear Repulsion 1071.69091059 Eh
Electronic Energy -2565.63840958 Eh
One Electron Energy -4182.21074504 Eh
Two Electron Energy 1616.57233546 Eh
Potential Energy -2984.19067844 Eh
Kinetic Energy 1490.24317944 Eh
Virial Ratio 2.00248571
Dispersion correction -0.009418017 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.28698 14.89648 -0.39050
y -7.95450 7.47622 -0.47828
z 6.75146 -6.38006 0.37141
μ [Debye] 1.83148

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1493.94749899 Eh
Final Single Point Energy -1493.95691701
CPCM Dielectric -0.02784166 Eh
Nuclear Repulsion 1071.69091059 Eh
Dispersion correction -0.009418017 Eh

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