GENERAL INFO

Title: Dimethylvinphos_Z_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384889
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 1.727057
Cl2 C15 1.726527
Cl3 C16 1.717161
P4 O5 1.621768
P4 O6 1.580399
P4 O8 1.471278
P4 O7 1.587084
O5 C10 1.367269
O6 C17 1.433438
O7 C18 1.433439
C9 C11 1.394440
C9 C12 1.394927
C9 C10 1.476181
C10 C16 1.326221
C11 C13 1.386763
C12 C14 1.381886
C12 H19 1.082235
C13 H20 1.081176
C13 C15 1.383835
C14 H21 1.081062
C14 C15 1.385784
C16 H22 1.080464
C17 H23 1.090108
C17 H24 1.089154
C17 H25 1.086865
C18 H28 1.085997
C18 H26 1.089473
C18 H27 1.088883

Solvation input

CPCM Dielectric -0.02462758Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2410.15330453 Eh
Nuclear Repulsion 1990.66448808 Eh
Electronic Energy -4400.81779261 Eh
One Electron Energy -7280.98754500 Eh
Two Electron Energy 2880.16975239 Eh
Potential Energy -4814.63691275 Eh
Kinetic Energy 2404.48360822 Eh
Virial Ratio 2.00235797
Dispersion correction -0.017313123 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.98643 9.74404 -0.24239
y 8.90001 -8.85876 0.04125
z -3.87989 5.30422 1.42433
μ [Debye] 3.67390

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15330453 Eh
Final Single Point Energy -2410.17061766
CPCM Dielectric -0.02462758 Eh
Nuclear Repulsion 1990.66448808 Eh
Dispersion correction -0.017313123 Eh

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