GENERAL INFO

Title: Dimethylvinphos_E_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384934
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl3O4P
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 C11 1.727785
Cl2 C15 1.725876
Cl3 C16 1.716789
P4 O6 1.582134
P4 O5 1.614292
P4 O7 1.580599
P4 O8 1.477068
O5 C10 1.380621
O6 C17 1.435950
O7 C18 1.437426
C9 C11 1.393306
C9 C10 1.471230
C9 C12 1.391911
C10 C16 1.328063
C11 C13 1.384102
C12 H19 1.081614
C12 C14 1.383160
C13 H20 1.081030
C13 C15 1.385226
C14 C15 1.385269
C14 H21 1.080894
C16 H22 1.082031
C17 H23 1.089659
C17 H24 1.086428
C17 H25 1.089183
C18 H28 1.089391
C18 H27 1.089671
C18 H26 1.086436

Solvation input

CPCM Dielectric -0.02826669Eh

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 -2410.14254686 Eh
Nuclear Repulsion 1968.56913697 Eh
Electronic Energy -4378.71168383 Eh
One Electron Energy -7238.08274687 Eh
Two Electron Energy 2859.37106304 Eh
Potential Energy -4814.63987487 Eh
Kinetic Energy 2404.49732801 Eh
Virial Ratio 2.00234778
Dispersion correction -0.015639687 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.98434 17.58648 -1.39786
y -9.93065 9.86720 -0.06344
z -4.61413 4.21260 -0.40153
μ [Debye] 3.70027

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14254686 Eh
Final Single Point Energy -2410.15818655
CPCM Dielectric -0.02826669 Eh
Nuclear Repulsion 1968.56913697 Eh
Dispersion correction -0.015639687 Eh

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