GENERAL INFO

Title: Dimethylvinphos_Z_CONF85_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384866
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 1.726843
Cl2 C15 1.726843
Cl3 C16 1.715807
P4 O5 1.614585
P4 O8 1.472120
P4 O6 1.583554
P4 O7 1.588938
O5 C10 1.369262
O6 C17 1.435474
O7 C18 1.433605
C9 C10 1.472737
C9 C11 1.394452
C9 C12 1.391388
C10 C16 1.326714
C11 C13 1.383261
C12 C14 1.384728
C12 H19 1.082080
C13 H20 1.081325
C13 C15 1.386486
C14 H21 1.081169
C14 C15 1.384367
C16 H22 1.080904
C17 H23 1.089670
C17 H25 1.090317
C17 H24 1.086726
C18 H27 1.089866
C18 H26 1.089772
C18 H28 1.087291

Solvation input

CPCM Dielectric -0.02777665Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2410.15469208 Eh
Nuclear Repulsion 1988.81504596 Eh
Electronic Energy -4398.96973804 Eh
One Electron Energy -7277.46711192 Eh
Two Electron Energy 2878.49737388 Eh
Potential Energy -4814.64823979 Eh
Kinetic Energy 2404.49354770 Eh
Virial Ratio 2.00235440
Dispersion correction -0.016531715 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.68483 6.76501 2.08018
y 13.65688 -12.58643 1.07045
z 8.69754 -7.34490 1.35264
μ [Debye] 6.86880

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15469208 Eh
Final Single Point Energy -2410.1712238
CPCM Dielectric -0.02777665 Eh
Nuclear Repulsion 1988.81504596 Eh
Dispersion correction -0.016531715 Eh

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