GENERAL INFO

Title: Dimethylvinphos_Z_CONF63_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384873
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 1.726992
Cl2 C15 1.727389
Cl3 C16 1.715222
P4 O5 1.617510
P4 O7 1.580868
P4 O6 1.588453
P4 O8 1.471700
O5 C10 1.372631
O6 C17 1.432337
O7 C18 1.432618
C9 C11 1.392940
C9 C12 1.393585
C9 C10 1.475161
C10 C16 1.325203
C11 C13 1.386360
C12 C14 1.382272
C12 H19 1.082624
C13 C15 1.384254
C13 H20 1.081271
C14 H21 1.081154
C14 C15 1.385763
C16 H22 1.080738
C17 H24 1.089946
C17 H25 1.087224
C17 H23 1.090135
C18 H27 1.089738
C18 H28 1.090186
C18 H26 1.086957

Solvation input

CPCM Dielectric -0.02695961Eh

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 -2410.15375457 Eh
Nuclear Repulsion 2001.32124015 Eh
Electronic Energy -4411.47499472 Eh
One Electron Energy -7302.26411321 Eh
Two Electron Energy 2890.78911849 Eh
Potential Energy -4814.65324081 Eh
Kinetic Energy 2404.49948624 Eh
Virial Ratio 2.00235154
Dispersion correction -0.017477582 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.10977 7.54851 1.43875
y 11.65457 -11.03457 0.62000
z 2.57748 -3.64692 -1.06944
μ [Debye] 4.82145

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15375457 Eh
Final Single Point Energy -2410.17123216
CPCM Dielectric -0.02695961 Eh
Nuclear Repulsion 2001.32124015 Eh
Dispersion correction -0.017477582 Eh

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