GENERAL INFO

Title: Chlorfenvinphos_CONF566_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385954
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H14Cl3O4P
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 C13 1.724439
Cl2 C19 1.726832
Cl3 C20 1.716936
P4 O7 1.577216
P4 O8 1.472628
P4 O6 1.587313
P4 O5 1.620386
O5 C10 1.374681
O6 C11 1.443818
O7 C12 1.443081
C9 C10 1.473490
C9 C13 1.392828
C9 C14 1.393098
C10 C20 1.328093
C11 H22 1.088681
C11 H21 1.091275
C11 C15 1.508644
C12 H23 1.091641
C12 C16 1.506172
C12 H24 1.090944
C13 C17 1.386330
C14 C18 1.382425
C14 H25 1.082247
C15 H26 1.091063
C15 H28 1.090446
C15 H27 1.090708
C16 H30 1.090464
C16 H31 1.090454
C16 H29 1.090317
C17 C19 1.384069
C17 H32 1.081247
C18 C19 1.386196
C18 H33 1.081161
C20 H34 1.081902

Solvation input

CPCM Dielectric -0.02571496Eh

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 -2488.80083427 Eh
Nuclear Repulsion 2235.94752912 Eh
Electronic Energy -4724.74836338 Eh
One Electron Energy -7875.23996038 Eh
Two Electron Energy 3150.49159700 Eh
Potential Energy -4971.51010686 Eh
Kinetic Energy 2482.70927259 Eh
Virial Ratio 2.00245359
Dispersion correction -0.018611181 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.90500 -35.81619 0.08881
y -5.04259 3.84138 -1.20121
z -27.16106 24.51153 -2.64953
μ [Debye] 7.39781

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80083427 Eh
Final Single Point Energy -2488.81944545
CPCM Dielectric -0.02571496 Eh
Nuclear Repulsion 2235.94752912 Eh
Dispersion correction -0.018611181 Eh

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