GENERAL INFO

Title: dicamba_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377871
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 1.727525
Cl2 C9 1.723289
O3 C7 1.347353
O3 C13 1.429396
O4 H19 0.970774
O4 C12 1.317459
O5 C12 1.202226
C6 C12 1.494949
C6 C8 1.389071
C6 C7 1.392831
C7 C9 1.393399
C8 C10 1.383453
C9 C11 1.383752
C10 H14 1.080666
C10 C11 1.384543
C11 H15 1.081208
C13 H17 1.090303
C13 H18 1.087568
C13 H16 1.090766

Solvation input

CPCM Dielectric -0.01896933Eh

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 -1454.62279714 Eh
Nuclear Repulsion 1001.78214524 Eh
Electronic Energy -2456.40494237 Eh
One Electron Energy -3990.82014503 Eh
Two Electron Energy 1534.41520266 Eh
Potential Energy -2905.78712318 Eh
Kinetic Energy 1451.16432604 Eh
Virial Ratio 2.00238324
Dispersion correction -0.008542715 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.37040 2.22280 -0.14759
y 6.09116 -6.62828 -0.53711
z -2.51057 2.58956 0.07898
μ [Debye] 1.43000

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.62279714 Eh
Final Single Point Energy -1454.63133985
CPCM Dielectric -0.01896933 Eh
Nuclear Repulsion 1001.78214524 Eh
Dispersion correction -0.008542715 Eh

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