GENERAL INFO

Title: Dimethylvinphos_E_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385021
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 1.720580
Cl2 C15 1.723934
Cl3 C16 1.714492
P4 O8 1.463842
P4 O7 1.583477
P4 O6 1.598092
P4 O5 1.625449
O5 C10 1.370096
O6 C17 1.425989
O7 C18 1.422459
C9 C11 1.391397
C9 C12 1.390360
C9 C10 1.475412
C10 C16 1.326652
C11 C13 1.384703
C12 H19 1.081021
C12 C14 1.383498
C13 C15 1.385567
C13 H20 1.080444
C14 C15 1.385889
C14 H21 1.080498
C16 H22 1.081288
C17 H23 1.086635
C17 H25 1.090247
C17 H24 1.089479
C18 H27 1.087104
C18 H28 1.090306
C18 H26 1.090390

Total SCF energy

Value Units
Total Energy -2410.13239023 Eh
Nuclear Repulsion 2008.12885980 Eh
Electronic Energy -4418.26125003 Eh
One Electron Energy -7315.70643001 Eh
Two Electron Energy 2897.44517999 Eh
Potential Energy -4814.68209455 Eh
Kinetic Energy 2404.54970432 Eh
Virial Ratio 2.00232172
Dispersion correction -0.017807312 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.47319 13.94452 -0.52867
y -11.42769 11.22630 -0.20140
z -0.46041 1.35189 0.89149
μ [Debye] 2.68374

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13239023 Eh
Final Single Point Energy -2410.15019754
Nuclear Repulsion 2008.1288598 Eh
Dispersion correction -0.017807312 Eh

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