GENERAL INFO

Title: Dimethylvinphos_E_CONF39_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385011
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 1.719216
Cl2 C15 1.723765
Cl3 C16 1.711620
P4 O5 1.617735
P4 O8 1.463376
P4 O6 1.599491
P4 O7 1.589273
O5 C10 1.376691
O6 C17 1.424316
O7 C18 1.423146
C9 C12 1.392442
C9 C11 1.392317
C9 C10 1.474172
C10 C16 1.325995
C11 C13 1.386566
C12 C14 1.382616
C12 H19 1.082165
C13 H20 1.080576
C13 C15 1.384101
C14 H21 1.080591
C14 C15 1.385928
C16 H22 1.081133
C17 H25 1.087142
C17 H24 1.089860
C17 H23 1.091445
C18 H26 1.090160
C18 H28 1.087240
C18 H27 1.091188

Total SCF energy

Value Units
Total Energy -2410.13188519 Eh
Nuclear Repulsion 2010.54835221 Eh
Electronic Energy -4420.68023740 Eh
One Electron Energy -7320.42512002 Eh
Two Electron Energy 2899.74488262 Eh
Potential Energy -4814.68010131 Eh
Kinetic Energy 2404.54821612 Eh
Virial Ratio 2.00232213
Dispersion correction -0.017399420 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.20098 13.46955 0.26857
y -11.35672 11.40696 0.05024
z 1.54153 -0.73817 0.80336
μ [Debye] 2.15686

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13188519 Eh
Final Single Point Energy -2410.14928461
Nuclear Repulsion 2010.54835221 Eh
Dispersion correction -0.017399420 Eh

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