GENERAL INFO

Title: Tetrachlorvinphos_CONF74_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390668
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 1.720890
Cl2 C14 1.716977
Cl3 C16 1.715826
Cl4 C17 1.715608
P5 O7 1.576240
P5 O6 1.624927
P5 O9 1.474989
P5 O8 1.585196
O6 C11 1.370770
O7 C18 1.436816
O8 C19 1.436300
C10 C13 1.388219
C10 C12 1.393718
C10 C11 1.474994
C11 C17 1.325758
C12 C15 1.381502
C13 C14 1.384909
C13 H20 1.081551
C14 C16 1.389342
C15 C16 1.386500
C15 H21 1.081203
C17 H22 1.080754
C18 H25 1.086088
C18 H23 1.089095
C18 H24 1.088851
C19 H27 1.088696
C19 H28 1.088944
C19 H26 1.085972

Solvation input

CPCM Dielectric -0.03072312Eh

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 -2869.75084283 Eh
Nuclear Repulsion 2307.98955393 Eh
Electronic Energy -5177.74039676 Eh
One Electron Energy -8549.46035333 Eh
Two Electron Energy 3371.71995658 Eh
Potential Energy -5733.24505808 Eh
Kinetic Energy 2863.49421525 Eh
Virial Ratio 2.00218496
Dispersion correction -0.018437241 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.50829 15.83446 0.32616
y -9.51159 7.64759 -1.86401
z 5.43390 -6.33194 -0.89804
μ [Debye] 5.32406

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75084283 Eh
Final Single Point Energy -2869.76928007
CPCM Dielectric -0.03072312 Eh
Nuclear Repulsion 2307.98955393 Eh
Dispersion correction -0.018437241 Eh

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