GENERAL INFO

Title: Chlorfenvinphos_CONF143_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386036
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 1.724747
Cl2 C19 1.727058
Cl3 C20 1.718145
P4 O6 1.589007
P4 O7 1.581517
P4 O8 1.472941
P4 O5 1.616128
O5 C10 1.375847
O6 C11 1.444476
O7 C12 1.443713
C9 C14 1.390153
C9 C10 1.472934
C9 C13 1.391840
C10 C20 1.327277
C11 C15 1.507412
C11 H22 1.090949
C11 H21 1.088461
C12 H24 1.091621
C12 H23 1.091420
C12 C16 1.504863
C13 C17 1.383448
C14 C18 1.383761
C14 H25 1.081872
C15 H27 1.090114
C15 H26 1.090433
C15 H28 1.090813
C16 H29 1.090216
C16 H31 1.089863
C16 H30 1.090017
C17 H32 1.081221
C17 C19 1.385798
C18 C19 1.384862
C18 H33 1.080829
C20 H34 1.082128

Solvation input

CPCM Dielectric -0.02643190Eh

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 -2488.80091854 Eh
Nuclear Repulsion 2341.49683549 Eh
Electronic Energy -4830.29775402 Eh
One Electron Energy -8086.69204313 Eh
Two Electron Energy 3256.39428911 Eh
Potential Energy -4971.53508545 Eh
Kinetic Energy 2482.73416691 Eh
Virial Ratio 2.00244358
Dispersion correction -0.022266293 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.29917 -22.27577 0.02339
y -1.00406 -0.40260 -1.40665
z -15.81612 14.09985 -1.71626
μ [Debye] 5.64072

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80091854 Eh
Final Single Point Energy -2488.82318483
CPCM Dielectric -0.0264319 Eh
Nuclear Repulsion 2341.49683549 Eh
Dispersion correction -0.022266293 Eh

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