GENERAL INFO

Title: Dimethylvinphos_Z_CONF34_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384847
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 1.726305
Cl2 C15 1.726214
Cl3 C16 1.716584
P4 O5 1.618627
P4 O7 1.583732
P4 O8 1.475619
P4 O6 1.581704
O5 C10 1.371929
O6 C17 1.437544
O7 C18 1.437640
C9 C11 1.394111
C9 C12 1.394623
C9 C10 1.473350
C10 C16 1.325907
C11 C13 1.385979
C12 C14 1.381965
C12 H19 1.081975
C13 C15 1.384105
C13 H20 1.081008
C14 C15 1.385622
C14 H21 1.080792
C16 H22 1.080245
C17 H25 1.086044
C17 H24 1.089291
C17 H23 1.089005
C18 H28 1.086196
C18 H27 1.089922
C18 H26 1.089333

Solvation input

CPCM Dielectric -0.02862901Eh

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 -2410.14420584 Eh
Nuclear Repulsion 1969.84678497 Eh
Electronic Energy -4379.99099081 Eh
One Electron Energy -7240.40475033 Eh
Two Electron Energy 2860.41375952 Eh
Potential Energy -4814.63929880 Eh
Kinetic Energy 2404.49509295 Eh
Virial Ratio 2.00234940
Dispersion correction -0.015878950 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.00491 11.69706 -0.30785
y 10.43897 -10.26968 0.16929
z -10.05320 8.79245 -1.26076
μ [Debye] 3.32668

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14420584 Eh
Final Single Point Energy -2410.16008479
CPCM Dielectric -0.02862901 Eh
Nuclear Repulsion 1969.84678497 Eh
Dispersion correction -0.015878950 Eh

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