GENERAL INFO

Title: Silafluofen_CONF637_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404330
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 1.892491
Si1 C7 1.885247
Si1 C9 1.881176
Si1 C8 1.881911
F2 C21 1.342802
O3 C16 1.349134
O3 C22 1.423665
O4 C19 1.362163
O4 C24 1.379995
C5 H31 1.096069
C5 C6 1.526641
C5 H30 1.094989
C6 H33 1.094305
C6 H32 1.093867
C6 C10 1.530336
C7 C11 1.400718
C7 C12 1.394197
C8 H36 1.091813
C8 H34 1.092139
C8 H35 1.091643
C9 H39 1.091616
C9 H37 1.091929
C9 H38 1.091746
C10 C13 1.503618
C10 H41 1.093898
C10 H40 1.092285
C11 H42 1.084228
C11 C14 1.383430
C12 C15 1.390707
C12 H43 1.084459
C13 C17 1.396524
C13 C18 1.387762
C14 C16 1.396178
C14 H44 1.083458
C15 H45 1.081621
C15 C16 1.392530
C17 C19 1.383608
C17 H46 1.083187
C18 H47 1.082486
C18 C20 1.391618
C19 C21 1.392265
C20 H48 1.082421
C20 C21 1.374271
C22 H50 1.094783
C22 H49 1.094641
C22 C23 1.507983
C23 H52 1.090803
C23 H51 1.090226
C23 H53 1.089703
C24 C25 1.387632
C24 C26 1.384790
C25 C27 1.387354
C25 H54 1.082808
C26 H55 1.082527
C26 C28 1.388962
C27 H56 1.082014
C27 C29 1.389350
C28 H57 1.081607
C28 C29 1.387873
C29 H58 1.082425

Solvation input

CPCM Dielectric -0.02869242Eh

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 -1510.05415168 Eh
Nuclear Repulsion 2881.75077755 Eh
Electronic Energy -4391.80492923 Eh
One Electron Energy -7793.99476052 Eh
Two Electron Energy 3402.18983128 Eh
Potential Energy -3013.96215003 Eh
Kinetic Energy 1503.90799835 Eh
Virial Ratio 2.00408679
Dispersion correction -0.030814412 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.00843 15.36064 -0.64780
y 33.85213 -31.95263 1.89951
z -1.07392 -0.03992 -1.11385
μ [Debye] 5.83420

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05415168 Eh
Final Single Point Energy -1510.0849661
CPCM Dielectric -0.02869242 Eh
Nuclear Repulsion 2881.75077755 Eh
Dispersion correction -0.030814412 Eh

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