GENERAL INFO

Title: Trichlorfon_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389970
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 1.762895
Cl2 C10 1.772771
Cl3 C10 1.773051
P4 O8 1.478966
P4 C9 1.856801
P4 O5 1.590373
P4 O6 1.600259
O5 C11 1.434446
O6 C12 1.431267
O7 H14 0.965842
O7 C9 1.386856
C9 H13 1.096094
C9 C10 1.540080
C11 H16 1.090562
C11 H17 1.089602
C11 H15 1.087106
C12 H19 1.090582
C12 H18 1.092030
C12 H20 1.088046

Solvation input

CPCM Dielectric -0.02542912Eh

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 -2180.27851650 Eh
Nuclear Repulsion 1343.32232595 Eh
Electronic Energy -3523.60084245 Eh
One Electron Energy -5682.55581014 Eh
Two Electron Energy 2158.95496769 Eh
Potential Energy -4355.91833673 Eh
Kinetic Energy 2175.63982023 Eh
Virial Ratio 2.00213211
Dispersion correction -0.009303135 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.31769 22.02718 -1.29051
y -1.20673 1.23747 0.03074
z 2.97410 -2.04050 0.93360
μ [Debye] 4.04934

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.2785165 Eh
Final Single Point Energy -2180.28781963
CPCM Dielectric -0.02542912 Eh
Nuclear Repulsion 1343.32232595 Eh
Dispersion correction -0.009303135 Eh

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