GENERAL INFO

Title: Dimethylvinphos_E_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384933
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 1.724676
Cl2 C15 1.727025
Cl3 C16 1.715648
P4 O8 1.475226
P4 O5 1.615574
P4 O6 1.579328
P4 O7 1.587207
O5 C10 1.385602
O6 C17 1.435602
O7 C18 1.434962
C9 C12 1.392701
C9 C11 1.392617
C9 C10 1.473713
C10 C16 1.325319
C11 C13 1.385924
C12 C14 1.382608
C12 H19 1.082230
C13 C15 1.384314
C13 H20 1.081186
C14 C15 1.385664
C14 H21 1.080829
C16 H22 1.082074
C17 H25 1.089492
C17 H23 1.088315
C17 H24 1.085919
C18 H26 1.089655
C18 H28 1.088979
C18 H27 1.086063

Solvation input

CPCM Dielectric -0.03168027Eh

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 -2410.14235978 Eh
Nuclear Repulsion 2018.15605213 Eh
Electronic Energy -4428.29841191 Eh
One Electron Energy -7335.95897593 Eh
Two Electron Energy 2907.66056402 Eh
Potential Energy -4814.63648500 Eh
Kinetic Energy 2404.49412523 Eh
Virial Ratio 2.00234903
Dispersion correction -0.017702760 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.91500 11.91173 0.99673
y -10.40556 9.34139 -1.06417
z 9.18771 -9.50128 -0.31357
μ [Debye] 3.79083

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14235978 Eh
Final Single Point Energy -2410.16006254
CPCM Dielectric -0.03168027 Eh
Nuclear Repulsion 2018.15605213 Eh
Dispersion correction -0.017702760 Eh

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