GENERAL INFO

Title: Trichlorfon_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389939
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 1.774130
Cl2 C10 1.769107
Cl3 C10 1.764595
P4 C9 1.858150
P4 O8 1.485157
P4 O6 1.590529
P4 O5 1.591566
O5 C11 1.435675
O6 C12 1.433947
O7 C9 1.395033
O7 H14 0.967035
C9 H13 1.093335
C9 C10 1.536395
C11 H16 1.089622
C11 H17 1.086253
C11 H15 1.089428
C12 H19 1.087422
C12 H18 1.088398
C12 H20 1.087988

Solvation input

CPCM Dielectric -0.02596427Eh

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 -2180.27283314 Eh
Nuclear Repulsion 1351.57208088 Eh
Electronic Energy -3531.84491402 Eh
One Electron Energy -5698.88330072 Eh
Two Electron Energy 2167.03838670 Eh
Potential Energy -4355.91661111 Eh
Kinetic Energy 2175.64377797 Eh
Virial Ratio 2.00212767
Dispersion correction -0.009860586 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.92915 20.74013 -1.18902
y 1.92539 -2.80643 -0.88104
z -1.41670 2.10603 0.68932
μ [Debye] 4.14958

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27283314 Eh
Final Single Point Energy -2180.28269373
CPCM Dielectric -0.02596427 Eh
Nuclear Repulsion 1351.57208088 Eh
Dispersion correction -0.009860586 Eh

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