GENERAL INFO

Title: Dimethylvinphos_Z_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384849
Program: Orca 5.0.4 - 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 1.725156
Cl2 C15 1.726384
Cl3 C16 1.716605
P4 O8 1.474749
P4 O5 1.618632
P4 O6 1.578902
P4 O7 1.587376
O5 C10 1.372728
O6 C17 1.436640
O7 C18 1.436029
C9 C11 1.394272
C9 C12 1.391937
C9 C10 1.472747
C10 C16 1.325823
C11 C13 1.382946
C12 H19 1.081869
C12 C14 1.384666
C13 C15 1.386574
C13 H20 1.081012
C14 H21 1.080862
C14 C15 1.384512
C16 H22 1.080638
C17 H24 1.088420
C17 H25 1.086263
C17 H23 1.089216
C18 H26 1.088697
C18 H27 1.086314
C18 H28 1.089170

Solvation input

CPCM Dielectric -0.03440683Eh

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 -2410.14595977 Eh
Nuclear Repulsion 1985.63039083 Eh
Electronic Energy -4395.77635060 Eh
One Electron Energy -7271.74743852 Eh
Two Electron Energy 2875.97108791 Eh
Potential Energy -4814.64395588 Eh
Kinetic Energy 2404.49799611 Eh
Virial Ratio 2.00234892
Dispersion correction -0.016630592 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.37739 14.26331 -1.11408
y -3.15046 0.75407 -2.39639
z 11.18851 -10.30028 0.88823
μ [Debye] 7.08648

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14595977 Eh
Final Single Point Energy -2410.16259036
CPCM Dielectric -0.03440683 Eh
Nuclear Repulsion 1985.63039083 Eh
Dispersion correction -0.016630592 Eh

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