GENERAL INFO

Title: Dimethylvinphos_E_CONF46_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384929
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 1.723244
Cl2 C15 1.726110
Cl3 C16 1.715689
P4 O8 1.475290
P4 O7 1.577259
P4 O5 1.616177
P4 O6 1.587988
O5 C10 1.382537
O6 C17 1.435283
O7 C18 1.434957
C9 C11 1.392975
C9 C10 1.473059
C9 C12 1.394003
C10 C16 1.326531
C11 C13 1.386592
C12 C14 1.381737
C12 H19 1.082337
C13 H20 1.081057
C13 C15 1.383452
C14 C15 1.386142
C14 H21 1.080876
C16 H22 1.082049
C17 H24 1.086124
C17 H25 1.090240
C17 H23 1.089448
C18 H27 1.085913
C18 H26 1.089700
C18 H28 1.088732

Solvation input

CPCM Dielectric -0.03205509Eh

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 -2410.14149706 Eh
Nuclear Repulsion 2011.83152075 Eh
Electronic Energy -4421.97301781 Eh
One Electron Energy -7323.36665787 Eh
Two Electron Energy 2901.39364006 Eh
Potential Energy -4814.63386953 Eh
Kinetic Energy 2404.49237247 Eh
Virial Ratio 2.00234940
Dispersion correction -0.017215772 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.09692 14.18675 1.08983
y -14.55475 13.18095 -1.37380
z -1.06230 1.12276 0.06046
μ [Debye] 4.45990

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14149706 Eh
Final Single Point Energy -2410.15871283
CPCM Dielectric -0.03205509 Eh
Nuclear Repulsion 2011.83152075 Eh
Dispersion correction -0.017215772 Eh

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