GENERAL INFO

Title: Tetrachlorvinphos_CONF71_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390789
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 1.717765
Cl2 C14 1.715109
Cl3 C16 1.714730
Cl4 C17 1.713212
P5 O8 1.586955
P5 O7 1.587039
P5 O9 1.468922
P5 O6 1.623805
O6 C11 1.363822
O7 C18 1.427123
O8 C19 1.424868
C10 C12 1.393219
C10 C13 1.388135
C10 C11 1.476746
C11 C17 1.325783
C12 C15 1.382741
C13 C14 1.385142
C13 H20 1.080618
C14 C16 1.390024
C15 C16 1.386908
C15 H21 1.080536
C17 H22 1.079759
C18 H23 1.090169
C18 H25 1.090995
C18 H24 1.086721
C19 H28 1.086897
C19 H26 1.090971
C19 H27 1.089879

Total SCF energy

Value Units
Total Energy -2869.74311122 Eh
Nuclear Repulsion 2290.93676568 Eh
Electronic Energy -5160.67987690 Eh
One Electron Energy -8515.49306594 Eh
Two Electron Energy 3354.81318904 Eh
Potential Energy -5733.30642225 Eh
Kinetic Energy 2863.56331103 Eh
Virial Ratio 2.00215808
Dispersion correction -0.017180289 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.09086 17.73513 -0.35573
y -5.95943 5.46296 -0.49647
z 9.39615 -9.36282 0.03333
μ [Debye] 1.55473

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.74311122 Eh
Final Single Point Energy -2869.76029151
Nuclear Repulsion 2290.93676568 Eh
Dispersion correction -0.017180289 Eh

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