GENERAL INFO

Title: tecnazene_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397618
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 1.707405
Cl2 C10 1.707397
Cl3 C11 1.711250
Cl4 C12 1.711256
O5 N7 1.202335
O6 N7 1.202188
N7 C8 1.460421
C8 C10 1.385840
C8 C9 1.385873
C9 C12 1.390793
C10 C11 1.390854
C11 C13 1.383144
C12 C13 1.383115
C13 H14 1.081323

Solvation input

CPCM Dielectric -0.00952301Eh

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 -2275.21339759 Eh
Nuclear Repulsion 1226.28982779 Eh
Electronic Energy -3501.50322538 Eh
One Electron Energy -5572.81956266 Eh
Two Electron Energy 2071.31633728 Eh
Potential Energy -4546.30752665 Eh
Kinetic Energy 2271.09412906 Eh
Virial Ratio 2.00181378
Dispersion correction -0.006724277 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00226 0.00459 0.00233
y 0.26567 -2.09813 -1.83246
z -0.00080 0.00285 0.00205
μ [Debye] 4.65775

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2275.21339759 Eh
Final Single Point Energy -2275.22012186
CPCM Dielectric -0.00952301 Eh
Nuclear Repulsion 1226.28982779 Eh
Dispersion correction -0.006724277 Eh

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