GENERAL INFO

Title: Dimethylvinphos_E_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385020
Program: Orca 5.0.2 - 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 1.719511
Cl2 C15 1.723783
Cl3 C16 1.715462
P4 O5 1.618596
P4 O7 1.591629
P4 O6 1.589646
P4 O8 1.467219
O5 C10 1.371925
O6 C17 1.424292
O7 C18 1.424333
C9 C11 1.391987
C9 C10 1.473523
C9 C12 1.390224
C10 C16 1.327638
C11 C13 1.383543
C12 H19 1.081629
C12 C14 1.382690
C13 C15 1.384612
C13 H20 1.080276
C14 C15 1.385491
C14 H21 1.080456
C16 H22 1.081182
C17 H25 1.090425
C17 H23 1.089522
C17 H24 1.086735
C18 H28 1.089313
C18 H26 1.086703
C18 H27 1.090451

Total SCF energy

Value Units
Total Energy -2410.13246517 Eh
Nuclear Repulsion 1988.46433443 Eh
Electronic Energy -4398.59679961 Eh
One Electron Energy -7276.91215670 Eh
Two Electron Energy 2878.31535709 Eh
Potential Energy -4814.69103773 Eh
Kinetic Energy 2404.55857256 Eh
Virial Ratio 2.00231805
Dispersion correction -0.016126178 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.26173 18.19939 -1.06234
y -10.04000 9.75850 -0.28150
z -4.12637 3.60987 -0.51650
μ [Debye] 3.08657

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13246517 Eh
Final Single Point Energy -2410.14859135
Nuclear Repulsion 1988.46433443 Eh
Dispersion correction -0.016126178 Eh

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