GENERAL INFO

Title: Tetrachlorvinphos_CONF99_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390772
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 1.721193
Cl2 C14 1.714865
Cl3 C16 1.713770
Cl4 C17 1.708429
P5 O9 1.462761
P5 O6 1.616122
P5 O7 1.591873
P5 O8 1.598441
O6 C11 1.360961
O7 C18 1.424477
O8 C19 1.426162
C10 C11 1.474001
C10 C13 1.388488
C10 C12 1.393667
C11 C17 1.328299
C12 C15 1.381802
C13 C14 1.384835
C13 H20 1.081017
C14 C16 1.389311
C15 C16 1.386910
C15 H21 1.080568
C17 H22 1.080424
C18 H24 1.087024
C18 H23 1.090584
C18 H25 1.090464
C19 H26 1.087342
C19 H28 1.090446
C19 H27 1.089835

Total SCF energy

Value Units
Total Energy -2869.74033312 Eh
Nuclear Repulsion 2292.46869965 Eh
Electronic Energy -5162.20903276 Eh
One Electron Energy -8518.10968758 Eh
Two Electron Energy 3355.90065482 Eh
Potential Energy -5733.29492954 Eh
Kinetic Energy 2863.55459642 Eh
Virial Ratio 2.00216016
Dispersion correction -0.017147998 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.44545 15.46392 1.01847
y -10.53054 9.85829 -0.67225
z -6.02852 5.53846 -0.49006
μ [Debye] 3.34259

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.74033312 Eh
Final Single Point Energy -2869.75748111
Nuclear Repulsion 2292.46869965 Eh
Dispersion correction -0.017147998 Eh

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