GENERAL INFO

Title: Tetrachlorvinphos_CONF102_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390709
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 1.722331
Cl2 C14 1.717352
Cl3 C16 1.715495
Cl4 C17 1.715855
P5 O7 1.581432
P5 O9 1.476778
P5 O8 1.580199
P5 O6 1.622816
O6 C11 1.371855
O7 C18 1.436247
O8 C19 1.436952
C10 C11 1.475854
C10 C12 1.393310
C10 C13 1.391700
C11 C17 1.324911
C12 C15 1.385501
C13 C14 1.381039
C13 H20 1.081897
C14 C16 1.391329
C15 C16 1.383093
C15 H21 1.081067
C17 H22 1.080482
C18 H23 1.089343
C18 H25 1.086367
C18 H24 1.088848
C19 H26 1.089492
C19 H28 1.085861
C19 H27 1.088993

Solvation input

CPCM Dielectric -0.02844848Eh

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 -2869.74844486 Eh
Nuclear Repulsion 2289.84727072 Eh
Electronic Energy -5159.59571559 Eh
One Electron Energy -8513.88434114 Eh
Two Electron Energy 3354.28862555 Eh
Potential Energy -5733.24272205 Eh
Kinetic Energy 2863.49427718 Eh
Virial Ratio 2.00218410
Dispersion correction -0.017302195 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.83917 17.28774 -0.55143
y -8.49075 8.09331 -0.39744
z 7.23000 -7.79284 -0.56284
μ [Debye] 2.24315

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.74844486 Eh
Final Single Point Energy -2869.76574706
CPCM Dielectric -0.02844848 Eh
Nuclear Repulsion 2289.84727072 Eh
Dispersion correction -0.017302195 Eh

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