GENERAL INFO

Title: Tetrachlorvinphos_CONF83_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390782
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 1.717717
Cl2 C14 1.713867
Cl3 C16 1.713625
Cl4 C17 1.710000
P5 O7 1.580214
P5 O6 1.627169
P5 O9 1.463403
P5 O8 1.598750
O6 C11 1.361653
O7 C18 1.423749
O8 C19 1.424269
C10 C13 1.387529
C10 C12 1.393809
C10 C11 1.476823
C11 C17 1.326332
C12 C15 1.381540
C13 H20 1.081162
C13 C14 1.386543
C14 C16 1.389738
C15 H21 1.080688
C15 C16 1.387527
C17 H22 1.080093
C18 H24 1.086974
C18 H25 1.090624
C18 H23 1.089852
C19 H27 1.089889
C19 H28 1.088642
C19 H26 1.086697

Total SCF energy

Value Units
Total Energy -2869.74030941 Eh
Nuclear Repulsion 2308.63009955 Eh
Electronic Energy -5178.37040897 Eh
One Electron Energy -8550.45976628 Eh
Two Electron Energy 3372.08935731 Eh
Potential Energy -5733.30727981 Eh
Kinetic Energy 2863.56697039 Eh
Virial Ratio 2.00215582
Dispersion correction -0.018385957 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.10114 15.32600 0.22486
y -9.67745 8.33868 -1.33877
z 6.22153 -6.54108 -0.31955
μ [Debye] 3.54486

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.74030941 Eh
Final Single Point Energy -2869.75869537
Nuclear Repulsion 2308.63009955 Eh
Dispersion correction -0.018385957 Eh

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