GENERAL INFO

Title: Dimethylvinphos_Z_CONF108_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384893
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 1.726247
Cl2 C15 1.727136
Cl3 C16 1.716457
P4 O7 1.583363
P4 O6 1.584163
P4 O8 1.473132
P4 O5 1.618651
O5 C10 1.371406
O6 C17 1.434532
O7 C18 1.433334
C9 C10 1.478078
C9 C12 1.392425
C9 C11 1.391626
C10 C16 1.323873
C11 C13 1.385903
C12 C14 1.383030
C12 H19 1.082438
C13 H20 1.081133
C13 C15 1.384572
C14 C15 1.386000
C14 H21 1.081094
C16 H22 1.080970
C17 H25 1.089823
C17 H24 1.090179
C17 H23 1.087005
C18 H28 1.089076
C18 H27 1.089900
C18 H26 1.086874

Solvation input

CPCM Dielectric -0.02530152Eh

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 -2410.15331751 Eh
Nuclear Repulsion 1978.29594666 Eh
Electronic Energy -4388.44926417 Eh
One Electron Energy -7257.26166039 Eh
Two Electron Energy 2868.81239623 Eh
Potential Energy -4814.65635971 Eh
Kinetic Energy 2404.50304220 Eh
Virial Ratio 2.00234987
Dispersion correction -0.016056991 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.74320 11.32641 0.58321
y 10.12225 -9.59002 0.53223
z 6.56970 -5.39736 1.17234
μ [Debye] 3.59266

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15331751 Eh
Final Single Point Energy -2410.1693745
CPCM Dielectric -0.02530152 Eh
Nuclear Repulsion 1978.29594666 Eh
Dispersion correction -0.016056991 Eh

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