GENERAL INFO

Title: Silafluofen_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408600
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 C8 1.882024
Si1 C9 1.888692
Si1 C7 1.878931
Si1 C5 1.896663
F2 C21 1.342405
O3 C16 1.347127
O3 C22 1.421736
O4 C24 1.368559
O4 C19 1.359948
C5 H31 1.096286
C5 H30 1.096442
C5 C6 1.534013
C6 H33 1.094229
C6 C10 1.528476
C6 H32 1.093556
C7 C12 1.391554
C7 C11 1.400851
C8 H34 1.092246
C8 H36 1.091380
C8 H35 1.092643
C9 H37 1.092180
C9 H39 1.092731
C9 H38 1.092768
C10 C13 1.505257
C10 H41 1.093043
C10 H40 1.094569
C11 H42 1.085227
C11 C14 1.381218
C12 H43 1.084074
C12 C15 1.391553
C13 C17 1.391693
C13 C18 1.392934
C14 H44 1.083640
C14 C16 1.397181
C15 C16 1.390546
C15 H45 1.081760
C17 H46 1.083508
C17 C19 1.388093
C18 C20 1.387159
C18 H47 1.083027
C19 C21 1.386665
C20 H48 1.082704
C20 C21 1.377897
C22 C23 1.508415
C22 H50 1.095176
C22 H49 1.095152
C23 H53 1.090727
C23 H51 1.090620
C23 H52 1.090202
C24 C25 1.389798
C24 C26 1.387319
C25 C27 1.387241
C25 H54 1.082829
C26 C28 1.387287
C26 H55 1.082367
C27 C29 1.388446
C27 H56 1.082511
C28 H57 1.082371
C28 C29 1.387632
C29 H58 1.081986

Solvation input

CPCM Dielectric -0.02187748Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.06688365 Eh
Nuclear Repulsion 3064.05668963 Eh
Electronic Energy -4574.12357328 Eh
One Electron Energy -8159.40950503 Eh
Two Electron Energy 3585.28593175 Eh
Potential Energy -3013.97340604 Eh
Kinetic Energy 1503.90652239 Eh
Virial Ratio 2.00409624
Dispersion correction -0.036766208 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.66714 17.06940 -0.59774
y 9.99237 -10.53156 -0.53919
z -2.87387 2.26102 -0.61285
μ [Debye] 2.57162

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06688365 Eh
Final Single Point Energy -1510.10364986
CPCM Dielectric -0.02187748 Eh
Nuclear Repulsion 3064.05668963 Eh
Dispersion correction -0.036766208 Eh

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