GENERAL INFO

Title: Dimethylvinphos_Z_CONF24_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384911
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl3O4P
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 C11 1.725871
Cl2 C15 1.722653
Cl3 C16 1.713800
P4 O8 1.463054
P4 O7 1.582012
P4 O6 1.597537
P4 O5 1.629399
O5 C10 1.361343
O6 C17 1.426301
O7 C18 1.423711
C9 C12 1.395488
C9 C11 1.395306
C9 C10 1.475963
C10 C16 1.327731
C11 C13 1.386606
C12 C14 1.381110
C12 H19 1.081109
C13 C15 1.383507
C13 H20 1.080528
C14 C15 1.385634
C14 H21 1.080261
C16 H22 1.079244
C17 H24 1.087140
C17 H23 1.090550
C17 H25 1.089829
C18 H26 1.087015
C18 H27 1.089849
C18 H28 1.090745

Total SCF energy

Value Units
Total Energy -2410.13327401 Eh
Nuclear Repulsion 1997.60393494 Eh
Electronic Energy -4407.73720894 Eh
One Electron Energy -7294.37533919 Eh
Two Electron Energy 2886.63813024 Eh
Potential Energy -4814.66655139 Eh
Kinetic Energy 2404.53327738 Eh
Virial Ratio 2.00232893
Dispersion correction -0.017697565 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.98741 10.02798 0.04056
y 8.18392 -7.97452 0.20940
z 3.40318 -4.38133 -0.97815
μ [Debye] 2.54468

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13327401 Eh
Final Single Point Energy -2410.15097157
Nuclear Repulsion 1997.60393494 Eh
Dispersion correction -0.017697565 Eh

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