GENERAL INFO

Title: Trichlorfon_CONF38_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389927
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C4H8Cl3O4P
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 1.764336
Cl2 C10 1.781473
Cl3 C10 1.762214
P4 C9 1.863057
P4 O8 1.480330
P4 O5 1.584465
P4 O6 1.595336
O5 C11 1.435418
O6 C12 1.434260
O7 H14 0.965236
O7 C9 1.392566
C9 H13 1.098520
C9 C10 1.538054
C11 H15 1.088612
C11 H16 1.086370
C11 H17 1.088340
C12 H18 1.089495
C12 H20 1.086668
C12 H19 1.089715

Solvation input

CPCM Dielectric -0.03818956Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2180.27150919 Eh
Nuclear Repulsion 1354.60628897 Eh
Electronic Energy -3534.87779817 Eh
One Electron Energy -5705.22971063 Eh
Two Electron Energy 2170.35191246 Eh
Potential Energy -4355.90851207 Eh
Kinetic Energy 2175.63700288 Eh
Virial Ratio 2.00213018
Dispersion correction -0.010114973 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.03357 19.77517 -0.25840
y -1.24165 1.85028 0.60864
z 9.60157 -6.94807 2.65350
μ [Debye] 6.95091

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27150919 Eh
Final Single Point Energy -2180.28162417
CPCM Dielectric -0.03818956 Eh
Nuclear Repulsion 1354.60628897 Eh
Dispersion correction -0.010114973 Eh

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