GENERAL INFO

Title: Chlorfenvinphos_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385976
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 1.722508
Cl2 C19 1.726905
Cl3 C20 1.716929
P4 O6 1.583995
P4 O7 1.582853
P4 O5 1.622240
P4 O8 1.473798
O5 C10 1.374945
O6 C11 1.445645
O7 C12 1.442541
C9 C13 1.393180
C9 C10 1.475760
C9 C14 1.393087
C10 C20 1.326789
C11 H21 1.088501
C11 H22 1.091216
C11 C15 1.509187
C12 H23 1.088754
C12 H24 1.091386
C12 C16 1.508916
C13 C17 1.385798
C14 H25 1.082063
C14 C18 1.382911
C15 H26 1.090087
C15 H27 1.090874
C15 H28 1.090771
C16 H29 1.090781
C16 H30 1.090324
C16 H31 1.090706
C17 C19 1.384451
C17 H32 1.081202
C18 H33 1.081023
C18 C19 1.385887
C20 H34 1.082154

Solvation input

CPCM Dielectric -0.02421933Eh

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 -2488.79886478 Eh
Nuclear Repulsion 2314.16700949 Eh
Electronic Energy -4802.96587428 Eh
One Electron Energy -8032.98056139 Eh
Two Electron Energy 3230.01468711 Eh
Potential Energy -4971.52019107 Eh
Kinetic Energy 2482.72132629 Eh
Virial Ratio 2.00244793
Dispersion correction -0.020541537 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.52490 -30.21592 1.30898
y 7.46932 -7.69000 -0.22068
z -15.10433 13.81371 -1.29063
μ [Debye] 4.70601

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79886478 Eh
Final Single Point Energy -2488.81940632
CPCM Dielectric -0.02421933 Eh
Nuclear Repulsion 2314.16700949 Eh
Dispersion correction -0.020541537 Eh

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