GENERAL INFO

Title: Tetrachlorvinphos_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390754
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl4O4P
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 C12 1.723799
Cl2 C14 1.717400
Cl3 C16 1.715806
Cl4 C17 1.716057
P5 O9 1.471313
P5 O7 1.579949
P5 O8 1.587126
P5 O6 1.622043
O6 C11 1.366206
O7 C18 1.434027
O8 C19 1.433702
C10 C12 1.394212
C10 C13 1.392142
C10 C11 1.475792
C11 C17 1.325985
C12 C15 1.385171
C13 C14 1.381544
C13 H20 1.081962
C14 C16 1.390926
C15 C16 1.383653
C15 H21 1.081314
C17 H22 1.080358
C18 H25 1.086910
C18 H24 1.088871
C18 H23 1.090156
C19 H28 1.086383
C19 H26 1.089506
C19 H27 1.088914

Solvation input

CPCM Dielectric -0.02459555Eh

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 -2869.76017292 Eh
Nuclear Repulsion 2298.31636434 Eh
Electronic Energy -5168.07653726 Eh
One Electron Energy -8530.11357997 Eh
Two Electron Energy 3362.03704272 Eh
Potential Energy -5733.24268975 Eh
Kinetic Energy 2863.48251683 Eh
Virial Ratio 2.00219232
Dispersion correction -0.018158052 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.49527 18.56205 -0.93322
y -7.69987 7.15401 -0.54585
z 2.35321 -4.22519 -1.87198
μ [Debye] 5.49473

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76017292 Eh
Final Single Point Energy -2869.77833097
CPCM Dielectric -0.02459555 Eh
Nuclear Repulsion 2298.31636434 Eh
Dispersion correction -0.018158052 Eh

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