GENERAL INFO

Title: Silafluofen_CONF63_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415443
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 1.884196
Si1 C7 1.883233
Si1 C9 1.882883
Si1 C5 1.894661
F2 C21 1.340746
O3 C22 1.422349
O3 C16 1.347203
O4 C24 1.366823
O4 C19 1.362512
C5 H30 1.095389
C5 H31 1.096668
C5 C6 1.529527
C6 H33 1.094856
C6 C10 1.531970
C6 H32 1.093942
C7 C11 1.393500
C7 C12 1.400409
C8 H36 1.092364
C8 H34 1.091977
C8 H35 1.092501
C9 H39 1.091957
C9 H38 1.092036
C9 H37 1.092714
C10 H41 1.091993
C10 C13 1.504018
C10 H40 1.092909
C11 H42 1.084219
C11 C14 1.390265
C12 H43 1.084896
C12 C15 1.382762
C13 C18 1.393878
C13 C17 1.390574
C14 C16 1.392680
C14 H44 1.081666
C15 H45 1.083399
C15 C16 1.396970
C17 H46 1.083787
C17 C19 1.388600
C18 H47 1.083235
C18 C20 1.386127
C19 C21 1.386075
C20 H48 1.082633
C20 C21 1.379284
C22 H49 1.090368
C22 C23 1.513412
C22 H50 1.094136
C23 H51 1.090988
C23 H52 1.090485
C23 H53 1.090416
C24 C25 1.389219
C24 C26 1.389361
C25 C27 1.386664
C25 H54 1.082980
C26 H55 1.082198
C26 C28 1.387977
C27 C29 1.388267
C27 H56 1.082484
C28 C29 1.387421
C28 H57 1.082403
C29 H58 1.081844

Solvation input

CPCM Dielectric -0.02349046Eh

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 -1510.06694921 Eh
Nuclear Repulsion 2989.11576618 Eh
Electronic Energy -4499.18271539 Eh
One Electron Energy -8008.82251826 Eh
Two Electron Energy 3509.63980287 Eh
Potential Energy -3013.97664536 Eh
Kinetic Energy 1503.90969615 Eh
Virial Ratio 2.00409416
Dispersion correction -0.034808303 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.00586 17.32962 -0.67625
y 27.02428 -25.65325 1.37103
z -8.90416 7.37446 -1.52970
μ [Debye] 5.49699

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06694921 Eh
Final Single Point Energy -1510.10175751
CPCM Dielectric -0.02349046 Eh
Nuclear Repulsion 2989.11576618 Eh
Dispersion correction -0.034808303 Eh

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