GENERAL INFO

Title: quintozene_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397622
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 1.706502
Cl2 C11 1.706506
Cl3 C12 1.703114
Cl4 C13 1.703111
Cl5 C14 1.703857
O6 N8 1.201392
O7 N8 1.201381
N8 C9 1.460510
C9 C11 1.380325
C9 C10 1.380329
C10 C13 1.390014
C11 C12 1.390021
C12 C14 1.393013
C13 C14 1.393015

Solvation input

CPCM Dielectric -0.00680151Eh

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

Total SCF energy

Value Units
Total Energy -2734.81439889 Eh
Nuclear Repulsion 1505.66720251 Eh
Electronic Energy -4240.48160140 Eh
One Electron Energy -6765.06048423 Eh
Two Electron Energy 2524.57888282 Eh
Potential Energy -5464.91655832 Eh
Kinetic Energy 2730.10215943 Eh
Virial Ratio 2.00172603
Dispersion correction -0.007398377 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.06371 6.37341 1.30969
y -0.00099 0.00131 0.00031
z -0.00065 0.00100 0.00036
μ [Debye] 3.32898

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2734.81439889 Eh
Final Single Point Energy -2734.82179727
CPCM Dielectric -0.00680151 Eh
Nuclear Repulsion 1505.66720251 Eh
Dispersion correction -0.007398377 Eh

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