GENERAL INFO

Title: dicloran_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398384
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H4Cl2N2O2
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 C11 1.730110
Cl2 C12 1.730110
O3 N5 1.212016
O4 N5 1.212016
N5 C7 1.435683
N6 C8 1.334634
N6 H16 1.005765
N6 H15 1.005765
C7 C9 1.389252
C7 C10 1.389251
C8 C11 1.412732
C8 C12 1.412733
C9 H13 1.080535
C9 C11 1.372571
C10 H14 1.080535
C10 C12 1.372571

Solvation input

CPCM Dielectric -0.01770803Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1411.39694963 Eh
Nuclear Repulsion 861.21643124 Eh
Electronic Energy -2272.61338087 Eh
One Electron Energy -3649.79912895 Eh
Two Electron Energy 1377.18574808 Eh
Potential Energy -2819.61559136 Eh
Kinetic Energy 1408.21864173 Eh
Virial Ratio 2.00225697
Dispersion correction -0.006141760 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.34534 -3.39221 -3.04687
y -0.00000 0.00000 0.00000
z 0.00349 -0.00064 0.00285
μ [Debye] 7.74453

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1411.39694963 Eh
Final Single Point Energy -1411.40309139
CPCM Dielectric -0.01770803 Eh
Nuclear Repulsion 861.21643124 Eh
Dispersion correction -0.006141760 Eh

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