GENERAL INFO

Title: Dimethylvinphos_E_CONF54_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384925
Program: Orca 5.0.2 - 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 1.725702
Cl2 C15 1.726895
Cl3 C16 1.715680
P4 O7 1.581289
P4 O6 1.581388
P4 O5 1.619694
P4 O8 1.476544
O5 C10 1.386223
O6 C17 1.436754
O7 C18 1.435937
C9 C10 1.475377
C9 C12 1.391563
C9 C11 1.392034
C10 C16 1.324568
C11 C13 1.385107
C12 C14 1.383798
C12 H19 1.082077
C13 C15 1.385035
C13 H20 1.081124
C14 H21 1.080888
C14 C15 1.385480
C16 H22 1.082188
C17 H24 1.087371
C17 H23 1.089613
C17 H25 1.090534
C18 H26 1.089447
C18 H28 1.086414
C18 H27 1.088999

Solvation input

CPCM Dielectric -0.02959614Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2410.14291274 Eh
Nuclear Repulsion 1982.49939625 Eh
Electronic Energy -4392.64230899 Eh
One Electron Energy -7265.85144634 Eh
Two Electron Energy 2873.20913735 Eh
Potential Energy -4814.63258112 Eh
Kinetic Energy 2404.48966839 Eh
Virial Ratio 2.00235112
Dispersion correction -0.015948041 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.07348 20.20814 -0.86535
y -5.88258 5.49434 -0.38824
z -5.61914 4.18335 -1.43579
μ [Debye] 4.37384

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14291274 Eh
Final Single Point Energy -2410.15886078
CPCM Dielectric -0.02959614 Eh
Nuclear Repulsion 1982.49939625 Eh
Dispersion correction -0.015948041 Eh

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