GENERAL INFO

Title: Silafluofen_CONF69_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415286
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 C5 1.896719
Si1 C9 1.883631
Si1 C8 1.882438
Si1 C7 1.883684
F2 C21 1.340225
O3 C16 1.352192
O3 C22 1.424433
O4 C19 1.369785
O4 C24 1.373787
C5 H31 1.095504
C5 C6 1.530118
C5 H30 1.096460
C6 H33 1.093615
C6 H32 1.094774
C6 C10 1.533664
C7 C12 1.394749
C7 C11 1.399592
C8 H36 1.091569
C8 H34 1.092224
C8 H35 1.091805
C9 H39 1.091476
C9 H37 1.092450
C9 H38 1.091793
C10 H40 1.091410
C10 H41 1.092198
C10 C13 1.501836
C11 C14 1.383864
C11 H42 1.084762
C12 H43 1.084443
C12 C15 1.389221
C13 C18 1.393855
C13 C17 1.390413
C14 C16 1.394940
C14 H44 1.083201
C15 H45 1.081611
C15 C16 1.392881
C17 H46 1.084057
C17 C19 1.386198
C18 H47 1.083022
C18 C20 1.386650
C19 C21 1.384155
C20 H48 1.082378
C20 C21 1.379992
C22 H50 1.089566
C22 C23 1.513609
C22 H49 1.093566
C23 H52 1.090330
C23 H51 1.090251
C23 H53 1.090197
C24 C26 1.387843
C24 C25 1.389756
C25 C27 1.388314
C25 H54 1.082528
C26 H55 1.082707
C26 C28 1.386827
C27 C29 1.388062
C27 H56 1.082261
C28 C29 1.388633
C28 H57 1.082168
C29 H58 1.081669

Solvation input

CPCM Dielectric -0.02669888Eh

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 -1510.05091156 Eh
Nuclear Repulsion 3026.38890877 Eh
Electronic Energy -4536.43982032 Eh
One Electron Energy -8083.25755532 Eh
Two Electron Energy 3546.81773500 Eh
Potential Energy -3013.96557937 Eh
Kinetic Energy 1503.91466781 Eh
Virial Ratio 2.00408018
Dispersion correction -0.036123944 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.98260 19.38820 -1.59440
y 20.95081 -20.41241 0.53840
z 7.05884 -6.17020 0.88864
μ [Debye] 4.83721

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05091156 Eh
Final Single Point Energy -1510.0870355
CPCM Dielectric -0.02669888 Eh
Nuclear Repulsion 3026.38890877 Eh
Dispersion correction -0.036123944 Eh

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