GENERAL INFO

Title: Trichlorfon_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389933
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 1.772483
Cl2 C10 1.760111
Cl3 C10 1.774553
P4 O5 1.588917
P4 O6 1.596361
P4 C9 1.864760
P4 O8 1.480525
O5 C11 1.436552
O6 C12 1.433935
O7 C9 1.393022
O7 H14 0.966145
C9 C10 1.537680
C9 H13 1.094985
C11 H16 1.088538
C11 H17 1.086980
C11 H15 1.088296
C12 H20 1.089859
C12 H18 1.089277
C12 H19 1.086350

Solvation input

CPCM Dielectric -0.03633566Eh

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 -2180.27237327 Eh
Nuclear Repulsion 1345.57575996 Eh
Electronic Energy -3525.84813323 Eh
One Electron Energy -5686.97481386 Eh
Two Electron Energy 2161.12668063 Eh
Potential Energy -4355.88930641 Eh
Kinetic Energy 2175.61693314 Eh
Virial Ratio 2.00213983
Dispersion correction -0.009623858 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.76203 20.61046 -1.15158
y 0.24492 0.75418 0.99910
z 10.91655 -8.99116 1.92538
μ [Debye] 6.24240

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27237327 Eh
Final Single Point Energy -2180.28199713
CPCM Dielectric -0.03633566 Eh
Nuclear Repulsion 1345.57575996 Eh
Dispersion correction -0.009623858 Eh

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