GENERAL INFO

Title: Silafluofen_CONF127_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408575
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 C7 1.883808
Si1 C8 1.881822
Si1 C9 1.880333
Si1 C5 1.886965
F2 C21 1.342018
O3 C22 1.423742
O3 C16 1.349256
O4 C19 1.362440
O4 C24 1.373297
C5 H31 1.094351
C5 H30 1.096518
C5 C6 1.528455
C6 H33 1.092746
C6 C10 1.531846
C6 H32 1.094912
C7 C11 1.401383
C7 C12 1.392453
C8 H35 1.091608
C8 H36 1.091351
C8 H34 1.092038
C9 H39 1.091332
C9 H38 1.091788
C9 H37 1.091969
C10 H41 1.093278
C10 C13 1.504612
C10 H40 1.092472
C11 H42 1.084880
C11 C14 1.382127
C12 H43 1.083934
C12 C15 1.391522
C13 C17 1.394998
C13 C18 1.390196
C14 C16 1.397273
C14 H44 1.083225
C15 H45 1.081609
C15 C16 1.391419
C17 H46 1.083664
C17 C19 1.385574
C18 C20 1.389798
C18 H47 1.082445
C19 C21 1.389968
C20 H48 1.082220
C20 C21 1.375795
C22 H49 1.094494
C22 C23 1.507994
C22 H50 1.094910
C23 H52 1.089781
C23 H51 1.089233
C23 H53 1.090295
C24 C26 1.386449
C24 C25 1.388787
C25 C27 1.387703
C25 H54 1.082533
C26 H55 1.081302
C26 C28 1.387430
C27 C29 1.388879
C27 H56 1.081937
C28 C29 1.387846
C28 H57 1.082514
C29 H58 1.081568

Solvation input

CPCM Dielectric -0.02740491Eh

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 -1510.05447846 Eh
Nuclear Repulsion 2966.28763281 Eh
Electronic Energy -4476.34211127 Eh
One Electron Energy -7963.54333965 Eh
Two Electron Energy 3487.20122837 Eh
Potential Energy -3013.97939142 Eh
Kinetic Energy 1503.92491296 Eh
Virial Ratio 2.00407571
Dispersion correction -0.033319685 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.71708 15.10362 -0.61347
y 24.59820 -23.37564 1.22256
z -5.53041 3.97817 -1.55223
μ [Debye] 5.25877

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05447846 Eh
Final Single Point Energy -1510.08779815
CPCM Dielectric -0.02740491 Eh
Nuclear Repulsion 2966.28763281 Eh
Dispersion correction -0.033319685 Eh

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