GENERAL INFO

Title: Silafluofen_CONF90_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408450
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 1.882467
Si1 C5 1.889688
Si1 C8 1.882985
Si1 C7 1.885027
F2 C21 1.341495
O3 C22 1.424368
O3 C16 1.352184
O4 C24 1.372124
O4 C19 1.367338
C5 H30 1.095481
C5 H31 1.093747
C5 C6 1.536964
C6 H33 1.091747
C6 C10 1.535012
C6 H32 1.095187
C7 C12 1.399729
C7 C11 1.395022
C8 H36 1.092703
C8 H34 1.091426
C8 H35 1.091946
C9 H39 1.091770
C9 H38 1.092049
C9 H37 1.091535
C10 C13 1.502656
C10 H41 1.092626
C10 H40 1.092336
C11 H42 1.084164
C11 C14 1.389191
C12 H43 1.084249
C12 C15 1.383914
C13 C18 1.394222
C13 C17 1.390294
C14 C16 1.392510
C14 H44 1.081408
C15 H45 1.083379
C15 C16 1.395794
C17 H46 1.083584
C17 C19 1.388630
C18 H47 1.082942
C18 C20 1.385101
C19 C21 1.384366
C20 C21 1.379212
C20 H48 1.082210
C22 C23 1.513503
C22 H49 1.089618
C22 H50 1.093103
C23 H51 1.090356
C23 H53 1.089846
C23 H52 1.090147
C24 C26 1.389368
C24 C25 1.388874
C25 C27 1.386573
C25 H54 1.082610
C26 H55 1.082220
C26 C28 1.388229
C27 H56 1.082108
C27 C29 1.388732
C28 C29 1.387942
C28 H57 1.082429
C29 H58 1.081563

Solvation input

CPCM Dielectric -0.02745768Eh

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 -1510.05009395 Eh
Nuclear Repulsion 3034.45572392 Eh
Electronic Energy -4544.50581787 Eh
One Electron Energy -8099.37018704 Eh
Two Electron Energy 3554.86436917 Eh
Potential Energy -3013.95554922 Eh
Kinetic Energy 1503.90545527 Eh
Virial Ratio 2.00408579
Dispersion correction -0.036433230 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.54333 20.70713 -0.83619
y -3.23214 2.61011 -0.62203
z 11.90343 -11.90870 -0.00527
μ [Debye] 2.64905

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05009395 Eh
Final Single Point Energy -1510.08652718
CPCM Dielectric -0.02745768 Eh
Nuclear Repulsion 3034.45572392 Eh
Dispersion correction -0.036433230 Eh

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