GENERAL INFO

Title: Dimethylvinphos_Z_CONF85_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384828
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 1.726996
Cl2 C15 1.726309
Cl3 C16 1.715730
P4 O5 1.614248
P4 O8 1.474828
P4 O6 1.581157
P4 O7 1.586770
O5 C10 1.374209
O6 C17 1.438396
O7 C18 1.436282
C9 C10 1.471492
C9 C11 1.394299
C9 C12 1.391335
C10 C16 1.326300
C11 C13 1.382942
C12 C14 1.384742
C12 H19 1.081802
C13 H20 1.081123
C13 C15 1.386665
C14 H21 1.080890
C14 C15 1.384291
C16 H22 1.080741
C17 H23 1.088844
C17 H25 1.089558
C17 H24 1.085955
C18 H27 1.089144
C18 H26 1.088855
C18 H28 1.086194

Solvation input

CPCM Dielectric -0.03405178Eh

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 -2410.14556191 Eh
Nuclear Repulsion 1991.05322422 Eh
Electronic Energy -4401.19878613 Eh
One Electron Energy -7282.02166007 Eh
Two Electron Energy 2880.82287394 Eh
Potential Energy -4814.64490667 Eh
Kinetic Energy 2404.49934476 Eh
Virial Ratio 2.00234819
Dispersion correction -0.016617248 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.55559 6.80486 2.24927
y 13.50697 -12.42660 1.08037
z 8.71913 -7.26258 1.45655
μ [Debye] 7.34399

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14556191 Eh
Final Single Point Energy -2410.16217916
CPCM Dielectric -0.03405178 Eh
Nuclear Repulsion 1991.05322422 Eh
Dispersion correction -0.016617248 Eh

Report data Creative Commons License
This HTML file Creative Commons License