GENERAL INFO

Title: dichlorprop_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377860
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 1.724030
Cl2 C14 1.730506
O3 C6 1.413493
O3 C7 1.341815
O4 H22 0.969959
O4 C11 1.325057
O5 C11 1.202937
C6 C8 1.523250
C6 C11 1.514604
C6 H15 1.094841
C7 C9 1.398653
C7 C10 1.391077
C8 H16 1.089941
C8 H17 1.089286
C8 H18 1.088798
C9 C12 1.381812
C10 H19 1.080950
C10 C13 1.387223
C12 H20 1.081113
C12 C14 1.386128
C13 H21 1.080858
C13 C14 1.381885

Solvation input

CPCM Dielectric -0.03086333Eh

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 -1493.94829995 Eh
Nuclear Repulsion 1069.57285707 Eh
Electronic Energy -2563.52115702 Eh
One Electron Energy -4178.31849156 Eh
Two Electron Energy 1614.79733454 Eh
Potential Energy -2984.19070056 Eh
Kinetic Energy 1490.24240061 Eh
Virial Ratio 2.00248678
Dispersion correction -0.009391059 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.84965 14.75007 -1.09959
y -10.65763 8.47121 -2.18642
z 6.28723 -5.40088 0.88635
μ [Debye] 6.61608

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1493.94829995 Eh
Final Single Point Energy -1493.95769101
CPCM Dielectric -0.03086333 Eh
Nuclear Repulsion 1069.57285707 Eh
Dispersion correction -0.009391059 Eh

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