GENERAL INFO

Title: Dimethylvinphos_E_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384949
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 1.724494
Cl2 C15 1.726307
Cl3 C16 1.717204
P4 O5 1.618773
P4 O7 1.581766
P4 O6 1.581758
P4 O8 1.476251
O5 C10 1.380267
O6 C17 1.436112
O7 C18 1.435090
C9 C12 1.391098
C9 C10 1.473514
C9 C11 1.392164
C10 C16 1.326272
C11 C13 1.383759
C12 H19 1.081940
C12 C14 1.383754
C13 C15 1.385858
C13 H20 1.081176
C14 C15 1.385471
C14 H21 1.080793
C16 H22 1.082093
C17 H25 1.089452
C17 H23 1.089037
C17 H24 1.086131
C18 H28 1.088774
C18 H26 1.086047
C18 H27 1.089107

Solvation input

CPCM Dielectric -0.02963242Eh

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 -2410.14215038 Eh
Nuclear Repulsion 1985.74634812 Eh
Electronic Energy -4395.88849850 Eh
One Electron Energy -7272.41068771 Eh
Two Electron Energy 2876.52218921 Eh
Potential Energy -4814.64543433 Eh
Kinetic Energy 2404.50328394 Eh
Virial Ratio 2.00234513
Dispersion correction -0.016292415 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.33260 17.91442 -1.41818
y -9.94171 9.81462 -0.12709
z -4.25730 3.23747 -1.01983
μ [Debye] 4.45174

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14215038 Eh
Final Single Point Energy -2410.1584428
CPCM Dielectric -0.02963242 Eh
Nuclear Repulsion 1985.74634812 Eh
Dispersion correction -0.016292415 Eh

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