GENERAL INFO

Title: Trichlorfon_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389929
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 1.769531
Cl2 C10 1.775172
Cl3 C10 1.761771
P4 C9 1.857651
P4 O8 1.479130
P4 O5 1.592427
P4 O6 1.591887
O5 C11 1.432443
O6 C12 1.432300
O7 H14 0.964347
O7 C9 1.395462
C9 C10 1.534981
C9 H13 1.097064
C11 H15 1.087753
C11 H17 1.088539
C11 H16 1.088178
C12 H19 1.089089
C12 H20 1.089299
C12 H18 1.086852

Solvation input

CPCM Dielectric -0.03889693Eh

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 -2180.27168949 Eh
Nuclear Repulsion 1352.63068127 Eh
Electronic Energy -3532.90237076 Eh
One Electron Energy -5701.55236023 Eh
Two Electron Energy 2168.64998947 Eh
Potential Energy -4355.91202303 Eh
Kinetic Energy 2175.64033354 Eh
Virial Ratio 2.00212873
Dispersion correction -0.009878177 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.59354 20.19257 -0.40097
y 2.06906 -1.45821 0.61084
z 8.02635 -5.49915 2.52720
μ [Debye] 6.68675

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27168949 Eh
Final Single Point Energy -2180.28156766
CPCM Dielectric -0.03889693 Eh
Nuclear Repulsion 1352.63068127 Eh
Dispersion correction -0.009878177 Eh

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