GENERAL INFO

Title: Silafluofen_CONF97_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408588
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 1.882084
Si1 C8 1.882726
Si1 C9 1.884242
Si1 C5 1.897405
F2 C21 1.339438
O3 C22 1.422908
O3 C16 1.346709
O4 C24 1.364837
O4 C19 1.366902
C5 H31 1.096027
C5 H30 1.095987
C5 C6 1.529431
C6 C10 1.530469
C6 H33 1.093676
C6 H32 1.094648
C7 C11 1.392461
C7 C12 1.400618
C8 H34 1.091971
C8 H35 1.092250
C8 H36 1.092499
C9 H38 1.092530
C9 H37 1.092064
C9 H39 1.092521
C10 C13 1.505489
C10 H40 1.092731
C10 H41 1.094075
C11 H42 1.084253
C11 C14 1.390934
C12 C15 1.381954
C12 H43 1.085097
C13 C17 1.391840
C13 C18 1.393945
C14 H44 1.081573
C14 C16 1.392549
C15 C16 1.397426
C15 H45 1.083519
C17 H46 1.083379
C17 C19 1.385404
C18 H47 1.083239
C18 C20 1.386846
C19 C21 1.384689
C20 H48 1.082624
C20 C21 1.379262
C22 H50 1.090377
C22 C23 1.514491
C22 H49 1.094330
C23 H52 1.089615
C23 H51 1.090183
C23 H53 1.091170
C24 C25 1.391096
C24 C26 1.388333
C25 H54 1.082991
C25 C27 1.384983
C26 C28 1.389719
C26 H55 1.082505
C27 C29 1.390131
C27 H56 1.082594
C28 C29 1.386198
C28 H57 1.082526
C29 H58 1.081947

Solvation input

CPCM Dielectric -0.02302073Eh

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 -1510.06815183 Eh
Nuclear Repulsion 3018.98396838 Eh
Electronic Energy -4529.05212021 Eh
One Electron Energy -8068.92728734 Eh
Two Electron Energy 3539.87516714 Eh
Potential Energy -3013.98420307 Eh
Kinetic Energy 1503.91605124 Eh
Virial Ratio 2.00409072
Dispersion correction -0.035990398 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.61243 17.28864 -0.32379
y 12.91122 -13.06326 -0.15205
z 19.52934 -17.79150 1.73784
μ [Debye] 4.50984

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06815183 Eh
Final Single Point Energy -1510.10414223
CPCM Dielectric -0.02302073 Eh
Nuclear Repulsion 3018.98396838 Eh
Dispersion correction -0.035990398 Eh

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