GENERAL INFO

Title: Silafluofen_CONF72_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463898
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
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 C7 1.885536
Si1 C9 1.883325
Si1 C8 1.882496
Si1 C5 1.904536
F2 C21 1.339911
O3 C22 1.424600
O3 C16 1.349157
O4 C24 1.373237
O4 C19 1.371987
C5 H31 1.094794
C5 C6 1.527591
C5 H30 1.095945
C6 C10 1.530925
C6 H32 1.093437
C6 H33 1.094295
C7 C11 1.398940
C7 C12 1.395509
C8 H35 1.091788
C8 H36 1.092276
C8 H34 1.091599
C9 H37 1.092203
C9 H39 1.091693
C9 H38 1.092162
C10 C13 1.501055
C10 H40 1.092917
C10 H41 1.092015
C11 H42 1.083956
C11 C14 1.384170
C12 H43 1.085139
C12 C15 1.390166
C13 C17 1.394095
C13 C18 1.390642
C14 C16 1.395362
C14 H44 1.083359
C15 H45 1.081716
C15 C16 1.393815
C17 H46 1.084474
C17 C19 1.381287
C18 C20 1.389825
C18 H47 1.082825
C19 C21 1.387307
C20 H48 1.082330
C20 C21 1.377585
C22 C23 1.508099
C22 H50 1.094265
C22 H49 1.095116
C23 H52 1.090341
C23 H53 1.090142
C23 H51 1.089678
C24 C25 1.389917
C24 C26 1.388802
C25 H54 1.082713
C25 C27 1.385913
C26 H55 1.082308
C26 C28 1.389708
C27 C29 1.389451
C27 H56 1.082313
C28 C29 1.387039
C28 H57 1.082139
C29 H58 1.081699

Solvation input

CPCM Dielectric -0.02605493Eh

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 -1510.05357487 Eh
Nuclear Repulsion 3000.23113662 Eh
Electronic Energy -4510.28471149 Eh
One Electron Energy -8031.02342321 Eh
Two Electron Energy 3520.73871171 Eh
Potential Energy -3013.96217465 Eh
Kinetic Energy 1503.90859978 Eh
Virial Ratio 2.00408600
Dispersion correction -0.035705588 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.31904 18.49075 -0.82829
y 23.64313 -22.99587 0.64726
z -3.02927 1.79026 -1.23901
μ [Debye] 4.13005

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05357487 Eh
Final Single Point Energy -1510.08928046
CPCM Dielectric -0.02605493 Eh
Nuclear Repulsion 3000.23113662 Eh
Dispersion correction -0.035705588 Eh

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