GENERAL INFO

Title: Naled_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381949
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C4H7Br2Cl2O4P
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
Br1 C10 1.948440
Br2 C11 1.926677
Cl3 C11 1.755535
Cl4 C11 1.771454
P5 O7 1.577248
P5 O8 1.576450
P5 O6 1.629534
P5 O9 1.472171
O6 C10 1.376960
O7 C12 1.436225
O8 C13 1.437271
C10 H14 1.094369
C10 C11 1.540632
C12 H16 1.086022
C12 H15 1.088875
C12 H17 1.088138
C13 H18 1.088177
C13 H20 1.085830
C13 H19 1.087417

Solvation input

CPCM Dielectric -0.02834636Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -6867.91148743 Eh
Nuclear Repulsion 2296.01055679 Eh
Electronic Energy -9163.92204421 Eh
One Electron Energy -14113.87425529 Eh
Two Electron Energy 4949.95221108 Eh
Potential Energy -13724.58273095 Eh
Kinetic Energy 6856.67124353 Eh
Virial Ratio 2.00163931
Dispersion correction -0.011201749 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -52.17760 51.27115 -0.90645
y -8.87690 9.40046 0.52356
z -8.36561 5.69476 -2.67085
μ [Debye] 7.29154

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6867.91148743 Eh
Final Single Point Energy -6867.92268918
CPCM Dielectric -0.02834636 Eh
Nuclear Repulsion 2296.01055679 Eh
Dispersion correction -0.011201749 Eh

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