GENERAL INFO

Title: Silafluofen_CONF221_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408557
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C25H29FO2Si
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
Si1 C9 1.880428
Si1 C5 1.885341
Si1 C7 1.883236
Si1 C8 1.881224
F2 C21 1.342254
O3 C22 1.424187
O3 C16 1.349295
O4 C19 1.366289
O4 C24 1.373770
C5 H30 1.095687
C5 H31 1.093576
C5 C6 1.534819
C6 H33 1.092025
C6 H32 1.095920
C6 C10 1.532014
C7 C11 1.395469
C7 C12 1.398719
C8 H34 1.092154
C8 H36 1.091488
C8 H35 1.091970
C9 H37 1.091802
C9 H39 1.091579
C9 H38 1.092212
C10 H41 1.092611
C10 C13 1.503980
C10 H40 1.092450
C11 H42 1.084852
C11 C14 1.389247
C12 H43 1.084124
C12 C15 1.384135
C13 C18 1.394330
C13 C17 1.391328
C14 H44 1.081550
C14 C16 1.393261
C15 H45 1.083263
C15 C16 1.395107
C17 C19 1.388977
C17 H46 1.083574
C18 C20 1.385797
C18 H47 1.082828
C19 C21 1.385388
C20 C21 1.378842
C20 H48 1.082417
C22 C23 1.508209
C22 H50 1.094505
C22 H49 1.093845
C23 H52 1.090199
C23 H51 1.089596
C23 H53 1.090186
C24 C26 1.387270
C24 C25 1.389105
C25 C27 1.387752
C25 H54 1.082510
C26 H55 1.082595
C26 C28 1.387582
C27 C29 1.388532
C27 H56 1.082110
C28 H57 1.082058
C28 C29 1.388096
C29 H58 1.081634

Solvation input

CPCM Dielectric -0.02697141Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.05307377 Eh
Nuclear Repulsion 2952.47504845 Eh
Electronic Energy -4462.52812222 Eh
One Electron Energy -7936.00330107 Eh
Two Electron Energy 3473.47517885 Eh
Potential Energy -3013.96961323 Eh
Kinetic Energy 1503.91653947 Eh
Virial Ratio 2.00408037
Dispersion correction -0.032937366 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.84040 21.34440 -0.49600
y 1.03530 -1.45922 -0.42391
z 4.18865 -5.17122 -0.98257
μ [Debye] 2.99798

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05307377 Eh
Final Single Point Energy -1510.08601113
CPCM Dielectric -0.02697141 Eh
Nuclear Repulsion 2952.47504845 Eh
Dispersion correction -0.032937366 Eh

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