GENERAL INFO

Title: Dimethylvinphos_E_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384976
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 1.725770
Cl2 C15 1.726528
Cl3 C16 1.717986
P4 O6 1.590640
P4 O7 1.580870
P4 O8 1.472489
P4 O5 1.616806
O5 C10 1.378186
O6 C17 1.434787
O7 C18 1.435047
C9 C10 1.472772
C9 C12 1.391060
C9 C11 1.392397
C10 C16 1.327230
C11 C13 1.384035
C12 C14 1.383649
C12 H19 1.081828
C13 H20 1.081265
C13 C15 1.385762
C14 H21 1.081036
C14 C15 1.384945
C16 H22 1.082362
C17 H23 1.090464
C17 H25 1.086954
C17 H24 1.089604
C18 H27 1.089942
C18 H28 1.086657
C18 H26 1.089981

Solvation input

CPCM Dielectric -0.02673529Eh

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 -2410.15226862 Eh
Nuclear Repulsion 1992.75742909 Eh
Electronic Energy -4402.90969771 Eh
One Electron Energy -7285.33208558 Eh
Two Electron Energy 2882.42238787 Eh
Potential Energy -4814.64133268 Eh
Kinetic Energy 2404.48906406 Eh
Virial Ratio 2.00235526
Dispersion correction -0.016776729 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.94565 17.94459 -0.00106
y -3.69369 4.13781 0.44412
z -10.77922 8.69314 -2.08608
μ [Debye] 5.42124

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15226862 Eh
Final Single Point Energy -2410.16904535
CPCM Dielectric -0.02673529 Eh
Nuclear Repulsion 1992.75742909 Eh
Dispersion correction -0.016776729 Eh

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