GENERAL INFO

Title: Silafluofen_CONF1227_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404645
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 1.883807
Si1 C8 1.880652
Si1 C7 1.883401
Si1 C5 1.894091
F2 C21 1.340384
O3 C22 1.421642
O3 C16 1.345900
O4 C19 1.361342
O4 C24 1.369180
C5 C6 1.526056
C5 H31 1.096501
C5 H30 1.095686
C6 H32 1.093931
C6 C10 1.531964
C6 H33 1.095081
C7 C12 1.393429
C7 C11 1.401335
C8 H34 1.091980
C8 H35 1.091983
C8 H36 1.092535
C9 H37 1.092351
C9 H39 1.092110
C9 H38 1.092513
C10 H41 1.093791
C10 H40 1.092773
C10 C13 1.502534
C11 C14 1.382098
C11 H42 1.084608
C12 H43 1.084461
C12 C15 1.390968
C13 C18 1.390846
C13 C17 1.393081
C14 H44 1.083643
C14 C16 1.396779
C15 H45 1.081786
C15 C16 1.392309
C17 H46 1.084254
C17 C19 1.385243
C18 H47 1.082895
C18 C20 1.388865
C19 C21 1.388543
C20 C21 1.377212
C20 H48 1.082668
C22 H49 1.095261
C22 C23 1.508452
C22 H50 1.095313
C23 H52 1.090538
C23 H51 1.090588
C23 H53 1.090123
C24 C25 1.390061
C24 C26 1.387939
C25 C27 1.387824
C25 H54 1.082748
C26 H55 1.082895
C26 C28 1.387239
C27 H56 1.082515
C27 C29 1.388290
C28 C29 1.388038
C28 H57 1.082427
C29 H58 1.081951

Solvation input

CPCM Dielectric -0.02416275Eh

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 -1510.07157363 Eh
Nuclear Repulsion 2758.23897458 Eh
Electronic Energy -4268.31054820 Eh
One Electron Energy -7546.44480209 Eh
Two Electron Energy 3278.13425388 Eh
Potential Energy -3013.97931098 Eh
Kinetic Energy 1503.90773736 Eh
Virial Ratio 2.00409855
Dispersion correction -0.026776750 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.57413 20.14439 -1.42974
y 32.36462 -31.06954 1.29508
z 10.17973 -9.47763 0.70210
μ [Debye] 5.21802

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07157363 Eh
Final Single Point Energy -1510.09835038
CPCM Dielectric -0.02416275 Eh
Nuclear Repulsion 2758.23897458 Eh
Dispersion correction -0.026776750 Eh

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