GENERAL INFO

Title: Dimethylvinphos_E_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384941
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 1.722837
Cl2 C15 1.726773
Cl3 C16 1.715051
P4 O5 1.624334
P4 O7 1.578975
P4 O6 1.584126
P4 O8 1.474247
O5 C10 1.379683
O6 C17 1.438101
O7 C18 1.436851
C9 C12 1.394367
C9 C10 1.473417
C9 C11 1.393681
C10 C16 1.326806
C11 C13 1.386543
C12 H19 1.082461
C12 C14 1.382168
C13 C15 1.384114
C13 H20 1.081231
C14 C15 1.386146
C14 H21 1.080983
C16 H22 1.082130
C17 H23 1.086109
C17 H25 1.089351
C17 H24 1.089759
C18 H27 1.089315
C18 H26 1.089652
C18 H28 1.086421

Solvation input

CPCM Dielectric -0.03562860Eh

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 -2410.14316912 Eh
Nuclear Repulsion 1985.60152564 Eh
Electronic Energy -4395.74469476 Eh
One Electron Energy -7271.91154946 Eh
Two Electron Energy 2876.16685470 Eh
Potential Energy -4814.61706762 Eh
Kinetic Energy 2404.47389850 Eh
Virial Ratio 2.00235780
Dispersion correction -0.016288791 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.99163 21.72307 -2.26856
y -7.69969 7.80238 0.10268
z -4.61063 2.55609 -2.05454
μ [Debye] 7.78389

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14316912 Eh
Final Single Point Energy -2410.15945791
CPCM Dielectric -0.0356286 Eh
Nuclear Repulsion 1985.60152564 Eh
Dispersion correction -0.016288791 Eh

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