GENERAL INFO

Title: Silafluofen_CONF335_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404561
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 1.883194
Si1 C8 1.884949
Si1 C7 1.882131
Si1 C5 1.898013
F2 C21 1.341385
O3 C16 1.346857
O3 C22 1.421957
O4 C24 1.370218
O4 C19 1.359326
C5 H30 1.095889
C5 C6 1.528965
C5 H31 1.096534
C6 H33 1.093917
C6 H32 1.094585
C6 C10 1.528745
C7 C12 1.395234
C7 C11 1.398694
C8 H34 1.092042
C8 H36 1.092351
C8 H35 1.092823
C9 H39 1.092448
C9 H38 1.092768
C9 H37 1.090903
C10 H41 1.092056
C10 H40 1.094225
C10 C13 1.503033
C11 H42 1.084178
C11 C14 1.383883
C12 C15 1.389160
C12 H43 1.085218
C13 C18 1.392497
C13 C17 1.392033
C14 H44 1.083486
C14 C16 1.395634
C15 H45 1.081792
C15 C16 1.393550
C17 H46 1.083723
C17 C19 1.388683
C18 C20 1.386629
C18 H47 1.082965
C19 C21 1.388248
C20 H48 1.082663
C20 C21 1.377850
C22 C23 1.508282
C22 H50 1.095224
C22 H49 1.095073
C23 H51 1.090649
C23 H53 1.090114
C23 H52 1.090586
C24 C25 1.387173
C24 C26 1.389368
C25 C27 1.387894
C25 H54 1.082869
C26 H55 1.082887
C26 C28 1.387239
C27 H56 1.082421
C27 C29 1.387621
C28 H57 1.081721
C28 C29 1.388954
C29 H58 1.082092

Solvation input

CPCM Dielectric -0.02319585Eh

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 -1510.07006914 Eh
Nuclear Repulsion 2876.72627153 Eh
Electronic Energy -4386.79634068 Eh
One Electron Energy -7783.57716242 Eh
Two Electron Energy 3396.78082174 Eh
Potential Energy -3013.97203849 Eh
Kinetic Energy 1503.90196935 Eh
Virial Ratio 2.00410140
Dispersion correction -0.030438235 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.80504 17.05309 -0.75195
y 30.95559 -29.67641 1.27918
z 10.42723 -9.40738 1.01985
μ [Debye] 4.57654

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07006914 Eh
Final Single Point Energy -1510.10050738
CPCM Dielectric -0.02319585 Eh
Nuclear Repulsion 2876.72627153 Eh
Dispersion correction -0.030438235 Eh

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