GENERAL INFO

Title: Silafluofen_CONF513_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415472
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 1.882335
Si1 C5 1.892505
Si1 C8 1.881520
Si1 C7 1.882511
F2 C21 1.339694
O3 C16 1.347434
O3 C22 1.422059
O4 C24 1.367677
O4 C19 1.365871
C5 H31 1.095589
C5 H30 1.096023
C5 C6 1.529583
C6 H32 1.093460
C6 H33 1.094278
C6 C10 1.525379
C7 C12 1.393249
C7 C11 1.400881
C8 H35 1.092023
C8 H34 1.091940
C8 H36 1.092726
C9 H37 1.092068
C9 H38 1.092657
C9 H39 1.092530
C10 H41 1.094149
C10 H40 1.095092
C10 C13 1.509137
C11 H42 1.085578
C11 C14 1.382023
C12 C15 1.391011
C12 H43 1.084212
C13 C18 1.395609
C13 C17 1.390130
C14 H44 1.083164
C14 C16 1.396716
C15 C16 1.392185
C15 H45 1.081782
C17 H46 1.083658
C17 C19 1.387612
C18 C20 1.385468
C18 H47 1.083414
C19 C21 1.382809
C20 H48 1.082581
C20 C21 1.380472
C22 C23 1.513484
C22 H50 1.094149
C22 H49 1.090353
C23 H51 1.090586
C23 H53 1.090972
C23 H52 1.090349
C24 C26 1.389747
C24 C25 1.390114
C25 C27 1.389412
C25 H54 1.082384
C26 H55 1.082935
C26 C28 1.386263
C27 C29 1.387380
C27 H56 1.082567
C28 C29 1.389157
C28 H57 1.082496
C29 H58 1.081934

Solvation input

CPCM Dielectric -0.02280431Eh

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 -1510.06769413 Eh
Nuclear Repulsion 2941.15929915 Eh
Electronic Energy -4451.22699328 Eh
One Electron Energy -7912.76083486 Eh
Two Electron Energy 3461.53384158 Eh
Potential Energy -3013.97001689 Eh
Kinetic Energy 1503.90232277 Eh
Virial Ratio 2.00409958
Dispersion correction -0.033263851 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.63759 17.15039 -1.48719
y 31.82476 -30.80103 1.02374
z 7.84164 -7.07658 0.76506
μ [Debye] 4.98419

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06769413 Eh
Final Single Point Energy -1510.10095798
CPCM Dielectric -0.02280431 Eh
Nuclear Repulsion 2941.15929915 Eh
Dispersion correction -0.033263851 Eh

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