GENERAL INFO

Title: Dimethylvinphos_Z_CONF58_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384901
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 1.719618
Cl2 C15 1.723625
Cl3 C16 1.711580
P4 O6 1.581211
P4 O5 1.627354
P4 O8 1.463887
P4 O7 1.599605
O5 C10 1.361795
O6 C17 1.423225
O7 C18 1.424487
C9 C11 1.393708
C9 C12 1.390477
C9 C10 1.476999
C10 C16 1.326493
C11 C13 1.384059
C12 C14 1.384901
C12 H19 1.081186
C13 C15 1.386655
C13 H20 1.080612
C14 H21 1.080529
C14 C15 1.384722
C16 H22 1.079897
C17 H25 1.087073
C17 H23 1.090790
C17 H24 1.089857
C18 H28 1.090690
C18 H26 1.090085
C18 H27 1.087375

Total SCF energy

Value Units
Total Energy -2410.13366380 Eh
Nuclear Repulsion 2002.78766697 Eh
Electronic Energy -4412.92133076 Eh
One Electron Energy -7304.93769016 Eh
Two Electron Energy 2892.01635940 Eh
Potential Energy -4814.68462071 Eh
Kinetic Energy 2404.55095692 Eh
Virial Ratio 2.00232173
Dispersion correction -0.017593761 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.98635 6.35260 0.36625
y 9.88755 -9.12702 0.76053
z -6.20767 6.90231 0.69464
μ [Debye] 2.77867

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.1336638 Eh
Final Single Point Energy -2410.15125756
Nuclear Repulsion 2002.78766697 Eh
Dispersion correction -0.017593761 Eh

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