GENERAL INFO

Title: quintozene_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397623
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 1.706109
Cl2 C11 1.706112
Cl3 C12 1.703591
Cl4 C13 1.703597
Cl5 C14 1.703249
O6 N8 1.201748
O7 N8 1.201975
N8 C9 1.460022
C9 C11 1.384000
C9 C10 1.384058
C10 C13 1.390753
C11 C12 1.390784
C12 C14 1.392437
C13 C14 1.392429

Solvation input

CPCM Dielectric -0.00739121Eh

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 -2734.81353255 Eh
Nuclear Repulsion 1506.30033940 Eh
Electronic Energy -4241.11387196 Eh
One Electron Energy -6766.39863599 Eh
Two Electron Energy 2525.28476403 Eh
Potential Energy -5464.91208760 Eh
Kinetic Energy 2730.09855505 Eh
Virial Ratio 2.00172704
Dispersion correction -0.007190351 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.10374 6.42100 1.31725
y -0.00051 0.00004 -0.00047
z 0.00035 0.00111 0.00147
μ [Debye] 3.34820

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2734.81353255 Eh
Final Single Point Energy -2734.82072291
CPCM Dielectric -0.00739121 Eh
Nuclear Repulsion 1506.3003394 Eh
Dispersion correction -0.007190351 Eh

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