GENERAL INFO

Title: Dimethylvinphos_E_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384921
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 1.726604
Cl2 C15 1.726855
Cl3 C16 1.716428
P4 O7 1.578600
P4 O8 1.474119
P4 O6 1.581773
P4 O5 1.622139
O5 C10 1.379592
O6 C17 1.438632
O7 C18 1.436329
C9 C11 1.392637
C9 C10 1.472746
C9 C12 1.391969
C10 C16 1.328032
C11 C13 1.384807
C12 H19 1.081709
C12 C14 1.382933
C13 H20 1.081051
C13 C15 1.384767
C14 C15 1.385566
C14 H21 1.080825
C16 H22 1.082472
C17 H23 1.089228
C17 H25 1.086601
C17 H24 1.089587
C18 H26 1.088847
C18 H28 1.089688
C18 H27 1.086390

Solvation input

CPCM Dielectric -0.03262044Eh

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 -2410.14334947 Eh
Nuclear Repulsion 1972.23689260 Eh
Electronic Energy -4382.38024206 Eh
One Electron Energy -7245.04846147 Eh
Two Electron Energy 2862.66821941 Eh
Potential Energy -4814.62923604 Eh
Kinetic Energy 2404.48588657 Eh
Virial Ratio 2.00235288
Dispersion correction -0.016220344 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.71470 18.73707 -1.97762
y -5.43220 6.49612 1.06392
z -2.29816 2.60368 0.30552
μ [Debye] 5.76056

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14334947 Eh
Final Single Point Energy -2410.15956981
CPCM Dielectric -0.03262044 Eh
Nuclear Repulsion 1972.2368926 Eh
Dispersion correction -0.016220344 Eh

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