GENERAL INFO

Title: quintozene_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397620
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6Cl5NO2
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 C10 1.705773
Cl2 C11 1.705783
Cl3 C12 1.702509
Cl4 C13 1.702503
Cl5 C14 1.703195
O6 N8 1.202125
O7 N8 1.202092
N8 C9 1.459799
C9 C11 1.380165
C9 C10 1.380128
C10 C13 1.389828
C11 C12 1.389834
C12 C14 1.392748
C13 C14 1.392755

Solvation input

CPCM Dielectric -0.00797979Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500

Total SCF energy

Value Units
Total Energy -2734.80477332 Eh
Nuclear Repulsion 1505.95481003 Eh
Electronic Energy -4240.75958335 Eh
One Electron Energy -6765.57555097 Eh
Two Electron Energy 2524.81596762 Eh
Potential Energy -5464.91093996 Eh
Kinetic Energy 2730.10616664 Eh
Virial Ratio 2.00172103
Dispersion correction -0.007398415 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.06396 6.41886 1.35491
y -0.00154 0.00347 0.00193
z -0.00065 0.00110 0.00045
μ [Debye] 3.44390

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2734.80477332 Eh
Final Single Point Energy -2734.81217173
CPCM Dielectric -0.00797979 Eh
Nuclear Repulsion 1505.95481003 Eh
Dispersion correction -0.007398415 Eh

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