GENERAL INFO

Title: Trichlorfon_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389935
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 1.768258
Cl2 C10 1.774763
Cl3 C10 1.763321
P4 C9 1.854102
P4 O8 1.480483
P4 O5 1.590493
P4 O6 1.596047
O5 C11 1.430925
O6 C12 1.435858
O7 H14 0.964148
O7 C9 1.394028
C9 C10 1.535251
C9 H13 1.096464
C11 H17 1.087682
C11 H16 1.088361
C11 H15 1.088185
C12 H19 1.086595
C12 H20 1.089421
C12 H18 1.090009

Solvation input

CPCM Dielectric -0.03955692Eh

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 -2180.27268709 Eh
Nuclear Repulsion 1346.13587542 Eh
Electronic Energy -3526.40856251 Eh
One Electron Energy -5688.88739733 Eh
Two Electron Energy 2162.47883482 Eh
Potential Energy -4355.91451665 Eh
Kinetic Energy 2175.64182956 Eh
Virial Ratio 2.00212850
Dispersion correction -0.009616583 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.40378 23.90564 -1.49814
y 0.71990 -0.04644 0.67346
z 8.48420 -5.65277 2.83143
μ [Debye] 8.32025

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27268709 Eh
Final Single Point Energy -2180.28230367
CPCM Dielectric -0.03955692 Eh
Nuclear Repulsion 1346.13587542 Eh
Dispersion correction -0.009616583 Eh

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