GENERAL INFO

Title: Silafluofen_CONF397_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404367
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 1.879210
Si1 C8 1.881026
Si1 C7 1.883876
Si1 C5 1.891739
F2 C21 1.339899
O3 C22 1.425472
O3 C16 1.352567
O4 C19 1.367679
O4 C24 1.373480
C5 C6 1.525667
C5 H30 1.094990
C5 H31 1.096141
C6 H32 1.094007
C6 H33 1.094521
C6 C10 1.529839
C7 C11 1.398981
C7 C12 1.396003
C8 H36 1.092472
C8 H35 1.091793
C8 H34 1.092021
C9 H39 1.092560
C9 H37 1.091895
C9 H38 1.091876
C10 H41 1.093936
C10 H40 1.092389
C10 C13 1.502309
C11 C14 1.384251
C11 H42 1.084360
C12 H43 1.084920
C12 C15 1.389357
C13 C18 1.391209
C13 C17 1.392761
C14 H44 1.083374
C14 C16 1.395381
C15 C16 1.392364
C15 H45 1.081833
C17 C19 1.383950
C17 H46 1.084419
C18 C20 1.388611
C18 H47 1.082530
C19 C21 1.387328
C20 H48 1.082361
C20 C21 1.377904
C22 H49 1.094032
C22 C23 1.513046
C22 H50 1.089626
C23 H53 1.090350
C23 H52 1.090488
C23 H51 1.089993
C24 C25 1.390044
C24 C26 1.389269
C25 C27 1.389155
C25 H54 1.082020
C26 H55 1.082650
C26 C28 1.386724
C27 C29 1.388195
C27 H56 1.082473
C28 C29 1.388734
C28 H57 1.082129
C29 H58 1.081749

Solvation input

CPCM Dielectric -0.02762442Eh

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 -1510.05204317 Eh
Nuclear Repulsion 2900.05647477 Eh
Electronic Energy -4410.10851794 Eh
One Electron Energy -7829.72831259 Eh
Two Electron Energy 3419.61979465 Eh
Potential Energy -3013.96337756 Eh
Kinetic Energy 1503.91133440 Eh
Virial Ratio 2.00408316
Dispersion correction -0.032327200 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.55320 16.94464 -0.60856
y 25.20046 -24.83183 0.36863
z 3.27433 -2.97352 0.30082
μ [Debye] 1.96349

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05204317 Eh
Final Single Point Energy -1510.08437037
CPCM Dielectric -0.02762442 Eh
Nuclear Repulsion 2900.05647477 Eh
Dispersion correction -0.032327200 Eh

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