GENERAL INFO

Title: Silafluofen_CONF455_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404359
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 1.879352
Si1 C7 1.882992
Si1 C8 1.883133
Si1 C5 1.887334
F2 C21 1.341829
O3 C22 1.423480
O3 C16 1.349405
O4 C24 1.375452
O4 C19 1.366108
C5 H31 1.095353
C5 C6 1.526199
C5 H30 1.096874
C6 C10 1.537168
C6 H32 1.094174
C6 H33 1.094228
C7 C11 1.392557
C7 C12 1.401405
C8 H34 1.092590
C8 H35 1.091912
C8 H36 1.092505
C9 H39 1.091949
C9 H38 1.091852
C9 H37 1.092388
C10 H41 1.092854
C10 C13 1.501161
C10 H40 1.092363
C11 H42 1.084132
C11 C14 1.392113
C12 H43 1.084951
C12 C15 1.381918
C13 C17 1.391824
C13 C18 1.392045
C14 H44 1.081672
C14 C16 1.391804
C15 H45 1.083265
C15 C16 1.397124
C17 H46 1.083493
C17 C19 1.386495
C18 H47 1.082846
C18 C20 1.387758
C19 C21 1.387347
C20 H48 1.082330
C20 C21 1.378434
C22 H49 1.094583
C22 H50 1.094989
C22 C23 1.508101
C23 H51 1.089719
C23 H53 1.090136
C23 H52 1.090220
C24 C25 1.387436
C24 C26 1.389871
C25 C27 1.387936
C25 H54 1.082515
C26 C28 1.387796
C26 H55 1.082577
C27 H56 1.082029
C27 C29 1.388005
C28 H57 1.082635
C28 C29 1.388356
C29 H58 1.081739

Solvation input

CPCM Dielectric -0.02748234Eh

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 -1510.05398538 Eh
Nuclear Repulsion 2893.06817043 Eh
Electronic Energy -4403.12215581 Eh
One Electron Energy -7816.30752380 Eh
Two Electron Energy 3413.18536799 Eh
Potential Energy -3013.96176256 Eh
Kinetic Energy 1503.90777718 Eh
Virial Ratio 2.00408683
Dispersion correction -0.031497942 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.36762 13.39532 -0.97230
y 31.39592 -29.70807 1.68784
z -0.66770 -0.21588 -0.88358
μ [Debye] 5.43665

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05398538 Eh
Final Single Point Energy -1510.08548332
CPCM Dielectric -0.02748234 Eh
Nuclear Repulsion 2893.06817043 Eh
Dispersion correction -0.031497942 Eh

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