GENERAL INFO

Title: Trichlorfon_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389955
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 1.774122
Cl2 C10 1.770345
Cl3 C10 1.765948
P4 C9 1.863440
P4 O8 1.480353
P4 O6 1.587148
P4 O5 1.590625
O5 C11 1.431755
O6 C12 1.431800
O7 C9 1.388717
O7 H14 0.966876
C9 H13 1.094867
C9 C10 1.538330
C11 H17 1.087680
C11 H15 1.090149
C11 H16 1.090217
C12 H19 1.088210
C12 H18 1.088675
C12 H20 1.088273

Solvation input

CPCM Dielectric -0.02466729Eh

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 -2180.27613903 Eh
Nuclear Repulsion 1358.91901063 Eh
Electronic Energy -3539.19514967 Eh
One Electron Energy -5713.15568326 Eh
Two Electron Energy 2173.96053360 Eh
Potential Energy -4355.91740484 Eh
Kinetic Energy 2175.64126581 Eh
Virial Ratio 2.00213035
Dispersion correction -0.010283014 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.44351 17.80020 -0.64332
y 0.81369 -1.65622 -0.84253
z 1.77623 -0.10019 1.67604
μ [Debye] 5.04072

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27613903 Eh
Final Single Point Energy -2180.28642205
CPCM Dielectric -0.02466729 Eh
Nuclear Repulsion 1358.91901063 Eh
Dispersion correction -0.010283014 Eh

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