GENERAL INFO

Title: Trichlorfon_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389949
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 1.766667
Cl2 C10 1.770205
Cl3 C10 1.773188
P4 C9 1.858444
P4 O8 1.480437
P4 O5 1.597214
P4 O6 1.589502
O5 C11 1.431284
O6 C12 1.433061
O7 C9 1.390079
O7 H14 0.966002
C9 C10 1.537390
C9 H13 1.094875
C11 H15 1.088375
C11 H16 1.089889
C11 H17 1.088722
C12 H20 1.089736
C12 H19 1.089599
C12 H18 1.087592

Solvation input

CPCM Dielectric -0.02396557Eh

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 -2180.27724880 Eh
Nuclear Repulsion 1345.92629592 Eh
Electronic Energy -3526.20354472 Eh
One Electron Energy -5687.70291537 Eh
Two Electron Energy 2161.49937065 Eh
Potential Energy -4355.91845631 Eh
Kinetic Energy 2175.64120751 Eh
Virial Ratio 2.00213089
Dispersion correction -0.009606516 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.68515 20.67442 -1.01074
y 4.41123 -4.26310 0.14813
z 0.35166 0.10596 0.45761
μ [Debye] 2.84516

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.2772488 Eh
Final Single Point Energy -2180.28685532
CPCM Dielectric -0.02396557 Eh
Nuclear Repulsion 1345.92629592 Eh
Dispersion correction -0.009606516 Eh

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