GENERAL INFO

Title: Dimethylvinphos_E_CONF36_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384937
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 1.725216
Cl2 C15 1.725953
Cl3 C16 1.716848
P4 O6 1.588339
P4 O7 1.582641
P4 O8 1.475037
P4 O5 1.613880
O5 C10 1.383716
O6 C17 1.437942
O7 C18 1.437416
C9 C10 1.471636
C9 C12 1.391386
C9 C11 1.392122
C10 C16 1.326866
C11 C13 1.383954
C12 C14 1.383581
C12 H19 1.081879
C13 H20 1.081053
C13 C15 1.385579
C14 H21 1.080807
C14 C15 1.385309
C16 H22 1.082048
C17 H24 1.090051
C17 H23 1.086175
C17 H25 1.088999
C18 H28 1.089410
C18 H26 1.086011
C18 H27 1.089223

Solvation input

CPCM Dielectric -0.03275275Eh

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 -2410.14303747 Eh
Nuclear Repulsion 1993.51532707 Eh
Electronic Energy -4403.65836455 Eh
One Electron Energy -7286.88484818 Eh
Two Electron Energy 2883.22648363 Eh
Potential Energy -4814.63217137 Eh
Kinetic Energy 2404.48913389 Eh
Virial Ratio 2.00235139
Dispersion correction -0.016830814 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.60760 17.73635 0.12875
y -3.86698 4.40424 0.53726
z -10.77199 8.57231 -2.19967
μ [Debye] 5.76477

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14303747 Eh
Final Single Point Energy -2410.15986829
CPCM Dielectric -0.03275275 Eh
Nuclear Repulsion 1993.51532707 Eh
Dispersion correction -0.016830814 Eh

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