GENERAL INFO

Title: Chlorfenvinphos_CONF381_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385987
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 1.723533
Cl2 C19 1.727025
Cl3 C20 1.715014
P4 O7 1.588225
P4 O6 1.579096
P4 O8 1.472060
P4 O5 1.619789
O5 C10 1.377851
O6 C11 1.444342
O7 C12 1.446267
C9 C10 1.473687
C9 C14 1.394075
C9 C13 1.392551
C10 C20 1.326837
C11 H22 1.089443
C11 C15 1.507796
C11 H21 1.091512
C12 H24 1.089116
C12 H23 1.092131
C12 C16 1.507608
C13 C17 1.387222
C14 C18 1.381343
C14 H25 1.082337
C15 H26 1.089593
C15 H27 1.090693
C15 H28 1.090338
C16 H29 1.090892
C16 H31 1.089590
C16 H30 1.090585
C17 H32 1.081207
C17 C19 1.383316
C18 C19 1.386573
C18 H33 1.081219
C20 H34 1.082306

Solvation input

CPCM Dielectric -0.02806214Eh

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 -2488.79900167 Eh
Nuclear Repulsion 2318.95461090 Eh
Electronic Energy -4807.75361257 Eh
One Electron Energy -8042.18571394 Eh
Two Electron Energy 3234.43210136 Eh
Potential Energy -4971.50789485 Eh
Kinetic Energy 2482.70889318 Eh
Virial Ratio 2.00245301
Dispersion correction -0.021311880 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.16047 -27.08603 1.07444
y 1.69729 -2.90095 -1.20365
z -18.27718 15.78188 -2.49530
μ [Debye] 7.55291

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79900167 Eh
Final Single Point Energy -2488.82031355
CPCM Dielectric -0.02806214 Eh
Nuclear Repulsion 2318.9546109 Eh
Dispersion correction -0.021311880 Eh

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