GENERAL INFO

Title: Trichlorfon_CONF35_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389957
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 1.769912
Cl2 C10 1.775396
Cl3 C10 1.761409
P4 C9 1.857957
P4 O8 1.479830
P4 O5 1.595877
P4 O6 1.595972
O5 C11 1.429135
O6 C12 1.433022
O7 H14 0.964435
O7 C9 1.389320
C9 C10 1.535483
C9 H13 1.097169
C11 H15 1.088041
C11 H17 1.088931
C11 H16 1.088335
C12 H18 1.086948
C12 H19 1.090344
C12 H20 1.090174

Solvation input

CPCM Dielectric -0.02778524Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2180.27788031 Eh
Nuclear Repulsion 1347.22540776 Eh
Electronic Energy -3527.50328808 Eh
One Electron Energy -5690.96101469 Eh
Two Electron Energy 2163.45772661 Eh
Potential Energy -4355.93016668 Eh
Kinetic Energy 2175.65228636 Eh
Virial Ratio 2.00212607
Dispersion correction -0.009364595 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.25342 22.37920 -0.87422
y -0.77424 1.01016 0.23593
z 3.92275 -2.50080 1.42194
μ [Debye] 4.28490

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27788031 Eh
Final Single Point Energy -2180.28724491
CPCM Dielectric -0.02778524 Eh
Nuclear Repulsion 1347.22540776 Eh
Dispersion correction -0.009364595 Eh

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