GENERAL INFO

Title: bixlozone_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369741
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H13Cl2NO2
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 C13 1.733271
Cl2 C17 1.729153
O3 C7 1.432137
O3 N5 1.388816
O4 C8 1.222409
N5 C11 1.427007
N5 C8 1.341267
C6 C9 1.519206
C6 C7 1.524555
C6 C8 1.519535
C6 C10 1.529961
C7 H19 1.095503
C7 H18 1.088784
C9 H20 1.090546
C9 H21 1.090809
C9 H22 1.089948
C10 H23 1.090273
C10 H25 1.091131
C10 H24 1.090759
C11 C12 1.509330
C11 H26 1.091657
C11 H27 1.092059
C12 C13 1.392470
C12 C14 1.389762
C13 C15 1.384444
C14 H28 1.081531
C14 C16 1.386102
C15 C17 1.384377
C15 H29 1.081118
C16 C17 1.383699
C16 H30 1.080937

Solvation input

CPCM Dielectric -0.02897276Eh

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 -1590.76565189 Eh
Nuclear Repulsion 1435.51478563 Eh
Electronic Energy -3026.28043752 Eh
One Electron Energy -5035.04206336 Eh
Two Electron Energy 2008.76162584 Eh
Potential Energy -3177.31445114 Eh
Kinetic Energy 1586.54879925 Eh
Virial Ratio 2.00265788
Dispersion correction -0.015072320 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 36.75206 -35.41263 1.33943
y -9.53609 9.07528 -0.46081
z 0.44164 1.18409 1.62573
μ [Debye] 5.48076

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1590.76565189 Eh
Final Single Point Energy -1590.78072421
CPCM Dielectric -0.02897276 Eh
Nuclear Repulsion 1435.51478563 Eh
Dispersion correction -0.015072320 Eh

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