GENERAL INFO

Title: tecnazene_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397617
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6HCl4NO2
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 C9 1.707076
Cl2 C10 1.707087
Cl3 C11 1.710809
Cl4 C12 1.710814
O5 N7 1.202892
O6 N7 1.202926
N7 C8 1.459735
C8 C10 1.386267
C8 C9 1.386267
C9 C12 1.390751
C10 C11 1.390768
C11 C13 1.382894
C12 C13 1.382891
C13 H14 1.081096

Solvation input

CPCM Dielectric -0.01130405Eh

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
H 1.2000

Total SCF energy

Value Units
Total Energy -2275.20477527 Eh
Nuclear Repulsion 1226.54873082 Eh
Electronic Energy -3501.75350609 Eh
One Electron Energy -5573.31797397 Eh
Two Electron Energy 2071.56446788 Eh
Potential Energy -4546.30139331 Eh
Kinetic Energy 2271.09661804 Eh
Virial Ratio 2.00180889
Dispersion correction -0.006695432 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00043 0.00102 0.00059
y 0.27338 -2.19131 -1.91792
z -0.00019 0.00011 -0.00008
μ [Debye] 4.87498

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2275.20477527 Eh
Final Single Point Energy -2275.2114707
CPCM Dielectric -0.01130405 Eh
Nuclear Repulsion 1226.54873082 Eh
Dispersion correction -0.006695432 Eh

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