GENERAL INFO

Title: Dimethylvinphos_E_CONF39_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384975
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 1.724611
Cl2 C15 1.727148
Cl3 C16 1.715700
P4 O5 1.616227
P4 O8 1.471567
P4 O6 1.588886
P4 O7 1.580854
O5 C10 1.380106
O6 C17 1.432900
O7 C18 1.432623
C9 C12 1.392313
C9 C11 1.392678
C9 C10 1.475375
C10 C16 1.325803
C11 C13 1.385748
C12 C14 1.383314
C12 H19 1.082502
C13 H20 1.081348
C13 C15 1.384864
C14 H21 1.081166
C14 C15 1.385397
C16 H22 1.082399
C17 H25 1.087101
C17 H24 1.089912
C17 H23 1.090369
C18 H26 1.089472
C18 H28 1.086853
C18 H27 1.090290

Solvation input

CPCM Dielectric -0.02551776Eh

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 -2410.15192575 Eh
Nuclear Repulsion 2010.36680042 Eh
Electronic Energy -4420.51872617 Eh
One Electron Energy -7320.40085364 Eh
Two Electron Energy 2899.88212747 Eh
Potential Energy -4814.64063246 Eh
Kinetic Energy 2404.48870670 Eh
Virial Ratio 2.00235527
Dispersion correction -0.017411236 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.31890 12.98175 0.66285
y -12.82023 12.52893 -0.29130
z 1.57451 -0.64598 0.92852
μ [Debye] 2.99282

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15192575 Eh
Final Single Point Energy -2410.16933699
CPCM Dielectric -0.02551776 Eh
Nuclear Repulsion 2010.36680042 Eh
Dispersion correction -0.017411236 Eh

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