GENERAL INFO

Title: Silafluofen_CONF374_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407265
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 C5 1.891894
Si1 C9 1.880471
Si1 C7 1.881801
Si1 C8 1.880989
F2 C21 1.340799
O3 C16 1.348564
O3 C22 1.424225
O4 C24 1.374559
O4 C19 1.366224
C5 H31 1.095823
C5 C6 1.526772
C5 H30 1.095654
C6 H33 1.094408
C6 C10 1.530928
C6 H32 1.094610
C7 C11 1.399685
C7 C12 1.393973
C8 H35 1.091656
C8 H36 1.092313
C8 H34 1.091531
C9 H37 1.091765
C9 H38 1.091766
C9 H39 1.092092
C10 H41 1.093128
C10 C13 1.501471
C10 H40 1.092538
C11 H42 1.084220
C11 C14 1.383055
C12 C15 1.390782
C12 H43 1.084705
C13 C17 1.392567
C13 C18 1.391545
C14 C16 1.395917
C14 H44 1.083379
C15 H45 1.081798
C15 C16 1.392510
C17 H46 1.084072
C17 C19 1.385618
C18 C20 1.388474
C18 H47 1.082761
C19 C21 1.387579
C20 H48 1.082438
C20 C21 1.377960
C22 C23 1.507744
C22 H50 1.094825
C22 H49 1.094573
C23 H52 1.090293
C23 H53 1.090697
C23 H51 1.089597
C24 C26 1.387347
C24 C25 1.389324
C25 H54 1.082654
C25 C27 1.387395
C26 C28 1.388084
C26 H55 1.082620
C27 H56 1.081176
C27 C29 1.388715
C28 C29 1.388049
C28 H57 1.082132
C29 H58 1.082346

Solvation input

CPCM Dielectric -0.02755616Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.05501431 Eh
Nuclear Repulsion 2862.34472651 Eh
Electronic Energy -4372.39974082 Eh
One Electron Energy -7754.80219530 Eh
Two Electron Energy 3382.40245449 Eh
Potential Energy -3013.97302448 Eh
Kinetic Energy 1503.91801017 Eh
Virial Ratio 2.00408068
Dispersion correction -0.030314579 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.15208 16.35178 -0.80030
y 32.57975 -31.00386 1.57589
z -0.24381 -0.56028 -0.80410
μ [Debye] 4.93560

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05501431 Eh
Final Single Point Energy -1510.08532889
CPCM Dielectric -0.02755616 Eh
Nuclear Repulsion 2862.34472651 Eh
Dispersion correction -0.030314579 Eh

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