GENERAL INFO

Title: Trichlorfon_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389918
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 1.766146
Cl2 C10 1.769546
Cl3 C10 1.772358
P4 C9 1.858936
P4 O8 1.482568
P4 O5 1.594694
P4 O6 1.589345
O5 C11 1.433472
O6 C12 1.434785
O7 C9 1.394338
O7 H14 0.966183
C9 C10 1.536265
C9 H13 1.094755
C11 H17 1.087793
C11 H16 1.089264
C11 H15 1.087803
C12 H18 1.086845
C12 H19 1.089144
C12 H20 1.089494

Solvation input

CPCM Dielectric -0.02988986Eh

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 -2180.27212950 Eh
Nuclear Repulsion 1346.96759548 Eh
Electronic Energy -3527.23972498 Eh
One Electron Energy -5689.82370243 Eh
Two Electron Energy 2162.58397745 Eh
Potential Energy -4355.91032972 Eh
Kinetic Energy 2175.63820022 Eh
Virial Ratio 2.00212992
Dispersion correction -0.009703582 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.26187 20.30600 -0.95586
y 4.43797 -4.26938 0.16859
z 0.66942 -0.14730 0.52211
μ [Debye] 2.80141

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.2721295 Eh
Final Single Point Energy -2180.28183308
CPCM Dielectric -0.02988986 Eh
Nuclear Repulsion 1346.96759548 Eh
Dispersion correction -0.009703582 Eh

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