GENERAL INFO

Title: Dimethylvinphos_Z_CONF104_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384894
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 1.727339
Cl2 C15 1.727008
Cl3 C16 1.715920
P4 O7 1.579903
P4 O5 1.617685
P4 O6 1.588386
P4 O8 1.472005
O5 C10 1.371316
O6 C17 1.432441
O7 C18 1.433606
C9 C12 1.394047
C9 C11 1.393023
C9 C10 1.475419
C10 C16 1.325240
C11 C13 1.387334
C12 H19 1.082543
C12 C14 1.381427
C13 C15 1.383531
C13 H20 1.081309
C14 H21 1.081056
C14 C15 1.386433
C16 H22 1.080704
C17 H23 1.090087
C17 H24 1.089694
C17 H25 1.087039
C18 H27 1.089130
C18 H28 1.090440
C18 H26 1.086713

Solvation input

CPCM Dielectric -0.02804706Eh

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 -2410.15340779 Eh
Nuclear Repulsion 2000.20371858 Eh
Electronic Energy -4410.35712637 Eh
One Electron Energy -7300.01008499 Eh
Two Electron Energy 2889.65295862 Eh
Potential Energy -4814.64607950 Eh
Kinetic Energy 2404.49267172 Eh
Virial Ratio 2.00235423
Dispersion correction -0.017398078 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.44190 6.42201 1.98011
y 13.88507 -13.00262 0.88245
z 1.23523 -1.99308 -0.75785
μ [Debye] 5.83723

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15340779 Eh
Final Single Point Energy -2410.17080586
CPCM Dielectric -0.02804706 Eh
Nuclear Repulsion 2000.20371858 Eh
Dispersion correction -0.017398078 Eh

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