GENERAL INFO

Title: Dimethylvinphos_Z_CONF106_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384857
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 1.726420
Cl2 C15 1.726521
Cl3 C16 1.716548
P4 O7 1.578145
P4 O5 1.615386
P4 O8 1.474533
P4 O6 1.587491
O5 C10 1.375495
O6 C17 1.435453
O7 C18 1.435206
C9 C12 1.393943
C9 C11 1.392827
C9 C10 1.474413
C10 C16 1.324624
C11 C13 1.387190
C12 C14 1.381153
C12 H19 1.082296
C13 H20 1.081025
C13 C15 1.383421
C14 H21 1.080722
C14 C15 1.386395
C16 H22 1.080495
C17 H23 1.090479
C17 H24 1.089543
C17 H25 1.086611
C18 H27 1.088560
C18 H28 1.089633
C18 H26 1.085909

Solvation input

CPCM Dielectric -0.03432979Eh

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 -2410.14412633 Eh
Nuclear Repulsion 2001.93312920 Eh
Electronic Energy -4412.07725553 Eh
One Electron Energy -7303.51001526 Eh
Two Electron Energy 2891.43275973 Eh
Potential Energy -4814.64420477 Eh
Kinetic Energy 2404.50007845 Eh
Virial Ratio 2.00234729
Dispersion correction -0.017406762 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.16251 6.36293 2.20042
y 14.04464 -13.14910 0.89554
z 1.23420 -1.83640 -0.60219
μ [Debye] 6.22946

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14412633 Eh
Final Single Point Energy -2410.16153309
CPCM Dielectric -0.03432979 Eh
Nuclear Repulsion 2001.9331292 Eh
Dispersion correction -0.017406762 Eh

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