GENERAL INFO

Title: Chlorfenvinphos_CONF126_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385932
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 1.724876
Cl2 C19 1.726511
Cl3 C20 1.717383
P4 O6 1.577130
P4 O7 1.587257
P4 O5 1.618060
P4 O8 1.474420
O5 C10 1.378842
O6 C11 1.448201
O7 C12 1.446142
C9 C10 1.472584
C9 C14 1.391210
C9 C13 1.392425
C10 C20 1.326493
C11 H22 1.090905
C11 H21 1.089974
C11 C15 1.505808
C12 H23 1.087894
C12 C16 1.508700
C12 H24 1.091051
C13 C17 1.383299
C14 H25 1.082093
C14 C18 1.383950
C15 H27 1.090246
C15 H28 1.090087
C15 H26 1.089915
C16 H30 1.090717
C16 H29 1.090212
C16 H31 1.089919
C17 H32 1.080891
C17 C19 1.385714
C18 H33 1.080708
C18 C19 1.385394
C20 H34 1.082263

Solvation input

CPCM Dielectric -0.03501149Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2488.79003725 Eh
Nuclear Repulsion 2289.14869607 Eh
Electronic Energy -4777.93873332 Eh
One Electron Energy -7982.87907317 Eh
Two Electron Energy 3204.94033984 Eh
Potential Energy -4971.51837741 Eh
Kinetic Energy 2482.72834015 Eh
Virial Ratio 2.00244155
Dispersion correction -0.020150019 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 38.28871 -36.25842 2.03029
y 2.39939 -4.35379 -1.95440
z -17.95579 16.55902 -1.39677
μ [Debye] 7.99463

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79003725 Eh
Final Single Point Energy -2488.81018727
CPCM Dielectric -0.03501149 Eh
Nuclear Repulsion 2289.14869607 Eh
Dispersion correction -0.020150019 Eh

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