GENERAL INFO

Title: Dimethylvinphos_Z_CONF50_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384879
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 1.727535
Cl2 C15 1.727223
Cl3 C16 1.716559
P4 O6 1.583292
P4 O8 1.471508
P4 O5 1.616211
P4 O7 1.587872
O5 C10 1.371358
O6 C17 1.435082
O7 C18 1.433973
C9 C10 1.475627
C9 C12 1.393834
C9 C11 1.392727
C10 C16 1.325453
C11 C13 1.387223
C12 C14 1.381468
C12 H19 1.082494
C13 C15 1.383402
C13 H20 1.081266
C14 C15 1.386479
C14 H21 1.081117
C16 H22 1.080680
C17 H25 1.090109
C17 H24 1.089997
C17 H23 1.086724
C18 H28 1.089737
C18 H26 1.086816
C18 H27 1.089387

Solvation input

CPCM Dielectric -0.02493612Eh

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 -2410.15314806 Eh
Nuclear Repulsion 1987.40533266 Eh
Electronic Energy -4397.55848072 Eh
One Electron Energy -7274.71161255 Eh
Two Electron Energy 2877.15313183 Eh
Potential Energy -4814.64293561 Eh
Kinetic Energy 2404.48978755 Eh
Virial Ratio 2.00235533
Dispersion correction -0.016599219 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.42600 10.29933 0.87333
y 10.50951 -10.14684 0.36268
z 1.97309 -3.17431 -1.20121
μ [Debye] 3.88583

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15314806 Eh
Final Single Point Energy -2410.16974728
CPCM Dielectric -0.02493612 Eh
Nuclear Repulsion 1987.40533266 Eh
Dispersion correction -0.016599219 Eh

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