GENERAL INFO

Title: dicamba_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377870
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H6Cl2O3
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 C8 1.727037
Cl2 C9 1.722806
O3 C7 1.350821
O3 C13 1.431305
O4 H19 0.971238
O4 C12 1.318979
O5 C12 1.205242
C6 C12 1.494323
C6 C8 1.389314
C6 C7 1.392799
C7 C9 1.393107
C8 C10 1.383412
C9 C11 1.383792
C10 H14 1.080458
C10 C11 1.384569
C11 H15 1.080943
C13 H17 1.091050
C13 H18 1.087384
C13 H16 1.091710

Solvation input

CPCM Dielectric -0.02277199Eh

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 -1454.61779277 Eh
Nuclear Repulsion 1001.62799545 Eh
Electronic Energy -2456.24578823 Eh
One Electron Energy -3990.57542322 Eh
Two Electron Energy 1534.32963500 Eh
Potential Energy -2905.75892152 Eh
Kinetic Energy 1451.14112875 Eh
Virial Ratio 2.00239581
Dispersion correction -0.008527488 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.35893 2.21189 -0.14704
y 6.08161 -6.70230 -0.62070
z -2.51319 2.58998 0.07680
μ [Debye] 1.63306

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.61779277 Eh
Final Single Point Energy -1454.62632026
CPCM Dielectric -0.02277199 Eh
Nuclear Repulsion 1001.62799545 Eh
Dispersion correction -0.008527488 Eh

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