GENERAL INFO

Title: Dimethylvinphos_Z_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384881
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 1.728994
Cl2 C15 1.726445
Cl3 C16 1.715915
P4 O8 1.471483
P4 O6 1.587468
P4 O7 1.579119
P4 O5 1.620867
O5 C10 1.370700
O6 C17 1.432755
O7 C18 1.433840
C9 C11 1.394273
C9 C12 1.395559
C9 C10 1.473434
C10 C16 1.326242
C11 C13 1.386971
C12 C14 1.380712
C12 H19 1.082217
C13 C15 1.383337
C13 H20 1.081115
C14 H21 1.081066
C14 C15 1.386431
C16 H22 1.080277
C17 H25 1.088384
C17 H24 1.085695
C17 H23 1.088791
C18 H28 1.089104
C18 H27 1.086980
C18 H26 1.089788

Solvation input

CPCM Dielectric -0.02535980Eh

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 -2410.15437671 Eh
Nuclear Repulsion 1979.29872774 Eh
Electronic Energy -4389.45310445 Eh
One Electron Energy -7258.80308851 Eh
Two Electron Energy 2869.34998406 Eh
Potential Energy -4814.64945657 Eh
Kinetic Energy 2404.49507986 Eh
Virial Ratio 2.00235363
Dispersion correction -0.016564707 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.71278 13.88181 -0.83098
y 4.62640 -5.03809 -0.41169
z 4.34628 -5.48903 -1.14275
μ [Debye] 3.74076

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15437671 Eh
Final Single Point Energy -2410.17094142
CPCM Dielectric -0.0253598 Eh
Nuclear Repulsion 1979.29872774 Eh
Dispersion correction -0.016564707 Eh

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