GENERAL INFO

Title: Silafluofen_CONF454_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404530
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 1.881161
Si1 C7 1.883098
Si1 C8 1.884296
Si1 C5 1.888619
F2 C21 1.341384
O3 C22 1.421250
O3 C16 1.345421
O4 C24 1.370686
O4 C19 1.361860
C5 H31 1.094994
C5 C6 1.526467
C5 H30 1.096604
C6 C10 1.537286
C6 H32 1.094306
C6 H33 1.094413
C7 C11 1.392625
C7 C12 1.401537
C8 H36 1.092423
C8 H34 1.092128
C8 H35 1.092360
C9 H38 1.091974
C9 H37 1.092118
C9 H39 1.092575
C10 H41 1.093021
C10 C13 1.501629
C10 H40 1.092692
C11 H42 1.084304
C11 C14 1.391778
C12 H43 1.085116
C12 C15 1.381764
C13 C17 1.391672
C13 C18 1.392072
C14 H44 1.081934
C14 C16 1.392102
C15 H45 1.083599
C15 C16 1.397607
C17 H46 1.083656
C17 C19 1.387192
C18 H47 1.083136
C18 C20 1.387486
C19 C21 1.387653
C20 H48 1.082615
C20 C21 1.378532
C22 H49 1.095216
C22 H50 1.095462
C22 C23 1.508444
C23 H51 1.090162
C23 H52 1.090587
C23 H53 1.090503
C24 C25 1.387908
C24 C26 1.390155
C25 C27 1.387736
C25 H54 1.082888
C26 C28 1.387549
C26 H55 1.082656
C27 H56 1.082433
C27 C29 1.387918
C28 H57 1.082741
C28 C29 1.388114
C29 H58 1.082074

Solvation input

CPCM Dielectric -0.02335957Eh

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 -1510.07065934 Eh
Nuclear Repulsion 2883.07927588 Eh
Electronic Energy -4393.14993522 Eh
One Electron Energy -7796.20097484 Eh
Two Electron Energy 3403.05103962 Eh
Potential Energy -3013.97595994 Eh
Kinetic Energy 1503.90530060 Eh
Virial Ratio 2.00409957
Dispersion correction -0.031153803 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.43639 13.55687 -0.87951
y 31.89963 -30.25694 1.64269
z -0.25614 -0.52831 -0.78445
μ [Debye] 5.13878

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07065934 Eh
Final Single Point Energy -1510.10181314
CPCM Dielectric -0.02335957 Eh
Nuclear Repulsion 2883.07927588 Eh
Dispersion correction -0.031153803 Eh

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