GENERAL INFO

Title: Trichlorfon_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389951
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 1.772202
Cl2 C10 1.766872
Cl3 C10 1.770864
P4 O5 1.595933
P4 O6 1.581627
P4 O8 1.480211
P4 C9 1.862700
O5 C11 1.432616
O6 C12 1.432638
O7 C9 1.391165
O7 H14 0.967125
C9 H13 1.094216
C9 C10 1.538803
C11 H16 1.089568
C11 H15 1.089866
C11 H17 1.087455
C12 H19 1.089160
C12 H18 1.088945
C12 H20 1.086743

Solvation input

CPCM Dielectric -0.02516623Eh

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 -2180.27771882 Eh
Nuclear Repulsion 1350.78581496 Eh
Electronic Energy -3531.06353378 Eh
One Electron Energy -5697.12366668 Eh
Two Electron Energy 2166.06013290 Eh
Potential Energy -4355.91743712 Eh
Kinetic Energy 2175.63971830 Eh
Virial Ratio 2.00213179
Dispersion correction -0.010048124 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.93039 20.13069 -0.79970
y 5.36628 -4.62953 0.73675
z 6.59214 -4.62960 1.96254
μ [Debye] 5.70286

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27771882 Eh
Final Single Point Energy -2180.28776694
CPCM Dielectric -0.02516623 Eh
Nuclear Repulsion 1350.78581496 Eh
Dispersion correction -0.010048124 Eh

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