GENERAL INFO

Title: Dimethylvinphos_Z_CONF57_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384876
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 1.723839
Cl2 C15 1.726831
Cl3 C16 1.717307
P4 O6 1.578165
P4 O8 1.471790
P4 O5 1.621746
P4 O7 1.587186
O5 C10 1.366127
O6 C17 1.434333
O7 C18 1.432723
C9 C11 1.393937
C9 C12 1.390461
C9 C10 1.476259
C10 C16 1.326026
C11 C13 1.383177
C12 C14 1.385357
C12 H19 1.081830
C13 H20 1.081549
C13 C15 1.387249
C14 H21 1.081137
C14 C15 1.384437
C16 H22 1.080621
C17 H25 1.089976
C17 H23 1.089525
C17 H24 1.086856
C18 H28 1.086853
C18 H27 1.089722
C18 H26 1.089837

Solvation input

CPCM Dielectric -0.02541972Eh

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 -2410.15475072 Eh
Nuclear Repulsion 1997.54097841 Eh
Electronic Energy -4407.69572914 Eh
One Electron Energy -7294.78254298 Eh
Two Electron Energy 2887.08681384 Eh
Potential Energy -4814.64916947 Eh
Kinetic Energy 2404.49441875 Eh
Virial Ratio 2.00235406
Dispersion correction -0.017449087 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.92162 6.99345 1.07183
y 8.23172 -7.10833 1.12339
z -7.90197 8.47585 0.57389
μ [Debye] 4.20756

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15475072 Eh
Final Single Point Energy -2410.17219981
CPCM Dielectric -0.02541972 Eh
Nuclear Repulsion 1997.54097841 Eh
Dispersion correction -0.017449087 Eh

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