GENERAL INFO

Title: Tetrachlorvinphos_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390695
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 1.721076
Cl2 C14 1.717272
Cl3 C16 1.716130
Cl4 C17 1.716444
P5 O9 1.473258
P5 O8 1.578805
P5 O7 1.586567
P5 O6 1.620383
O6 C11 1.369900
O7 C18 1.435593
O8 C19 1.436563
C10 C12 1.393697
C10 C13 1.388299
C10 C11 1.475106
C11 C17 1.325400
C12 C15 1.381900
C13 C14 1.384602
C13 H20 1.081570
C14 C16 1.389536
C15 C16 1.386408
C15 H21 1.081249
C17 H22 1.080608
C18 H25 1.086693
C18 H24 1.088932
C18 H23 1.088731
C19 H27 1.089415
C19 H26 1.088597
C19 H28 1.086294

Solvation input

CPCM Dielectric -0.03214361Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2869.75157928 Eh
Nuclear Repulsion 2296.39535263 Eh
Electronic Energy -5166.14693191 Eh
One Electron Energy -8526.75440077 Eh
Two Electron Energy 3360.60746887 Eh
Potential Energy -5733.24585559 Eh
Kinetic Energy 2863.49427631 Eh
Virial Ratio 2.00218520
Dispersion correction -0.017724465 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.14665 18.69538 -0.45127
y -0.66589 2.33932 1.67342
z 10.75357 -9.28015 1.47342
μ [Debye] 5.78222

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75157928 Eh
Final Single Point Energy -2869.76930374
CPCM Dielectric -0.03214361 Eh
Nuclear Repulsion 2296.39535263 Eh
Dispersion correction -0.017724465 Eh

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