GENERAL INFO

Title: Tetrachlorvinphos_CONF53_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390747
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 1.724491
Cl2 C14 1.717844
Cl3 C16 1.716281
Cl4 C17 1.712962
P5 O6 1.618392
P5 O8 1.581719
P5 O7 1.589221
P5 O9 1.471519
O6 C11 1.371917
O7 C18 1.433092
O8 C19 1.434184
C10 C12 1.393045
C10 C13 1.391061
C10 C11 1.475189
C11 C17 1.325120
C12 C15 1.384927
C13 C14 1.382187
C13 H20 1.082437
C14 C16 1.390832
C15 C16 1.384142
C15 H21 1.081348
C17 H22 1.080999
C18 H23 1.088934
C18 H24 1.086505
C18 H25 1.089692
C19 H27 1.089881
C19 H28 1.090035
C19 H26 1.086683

Solvation input

CPCM Dielectric -0.02616776Eh

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 -2869.76081023 Eh
Nuclear Repulsion 2301.47433213 Eh
Electronic Energy -5171.23514236 Eh
One Electron Energy -8536.16766732 Eh
Two Electron Energy 3364.93252496 Eh
Potential Energy -5733.26099468 Eh
Kinetic Energy 2863.50018445 Eh
Virial Ratio 2.00218635
Dispersion correction -0.018081802 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.99000 16.93499 0.94499
y -9.63240 8.84300 -0.78940
z 0.19198 1.34101 1.53299
μ [Debye] 4.99786

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76081023 Eh
Final Single Point Energy -2869.77889203
CPCM Dielectric -0.02616776 Eh
Nuclear Repulsion 2301.47433213 Eh
Dispersion correction -0.018081802 Eh

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