GENERAL INFO

Title: Dimethylvinphos_Z_CONF79_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384898
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 1.724017
Cl2 C15 1.723310
Cl3 C16 1.712245
P4 O7 1.587006
P4 O8 1.468148
P4 O6 1.585748
P4 O5 1.627477
O5 C10 1.360549
O6 C17 1.426063
O7 C18 1.424504
C9 C12 1.395199
C9 C11 1.395139
C9 C10 1.476759
C10 C16 1.327515
C11 C13 1.387021
C12 C14 1.381656
C12 H19 1.081213
C13 H20 1.080560
C13 C15 1.383743
C14 H21 1.080460
C14 C15 1.385825
C16 H22 1.079510
C17 H23 1.089979
C17 H25 1.089919
C17 H24 1.086718
C18 H27 1.090503
C18 H28 1.090898
C18 H26 1.087002

Total SCF energy

Value Units
Total Energy -2410.13235353 Eh
Nuclear Repulsion 1989.39736237 Eh
Electronic Energy -4399.52971590 Eh
One Electron Energy -7278.20276857 Eh
Two Electron Energy 2878.67305267 Eh
Potential Energy -4814.67105960 Eh
Kinetic Energy 2404.53870607 Eh
Virial Ratio 2.00232629
Dispersion correction -0.017171670 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.94259 10.00399 0.06140
y 8.45049 -8.23786 0.21263
z 9.17251 -9.18193 -0.00942
μ [Debye] 0.56307

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13235353 Eh
Final Single Point Energy -2410.1495252
Nuclear Repulsion 1989.39736237 Eh
Dispersion correction -0.017171670 Eh

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