GENERAL INFO

Title: Silafluofen_CONF60_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407228
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 C8 1.883011
Si1 C7 1.885947
Si1 C9 1.881837
Si1 C5 1.908659
F2 C21 1.341405
O3 C16 1.348116
O3 C22 1.422963
O4 C19 1.368503
O4 C24 1.373503
C5 H31 1.095835
C5 C6 1.528255
C5 H30 1.094531
C6 H33 1.092870
C6 H32 1.094091
C6 C10 1.529666
C7 C12 1.399663
C7 C11 1.394829
C8 H35 1.092279
C8 H36 1.091596
C8 H34 1.092293
C9 H37 1.092126
C9 H39 1.091589
C9 H38 1.092217
C10 H41 1.094062
C10 H40 1.092453
C10 C13 1.503449
C11 C14 1.391198
C11 H42 1.084833
C12 H43 1.083971
C12 C15 1.382810
C13 C17 1.395312
C13 C18 1.389565
C14 H44 1.081656
C14 C16 1.393067
C15 C16 1.395496
C15 H45 1.083319
C17 H46 1.083783
C17 C19 1.381694
C18 H47 1.082588
C18 C20 1.390532
C19 C21 1.390283
C20 C21 1.376112
C20 H48 1.082379
C22 C23 1.507866
C22 H50 1.094723
C22 H49 1.095002
C23 H51 1.090379
C23 H52 1.089663
C23 H53 1.090036
C24 C25 1.388374
C24 C26 1.387636
C25 C27 1.386529
C25 H54 1.082655
C26 C28 1.389032
C26 H55 1.083052
C27 H56 1.082110
C27 C29 1.389039
C28 H57 1.082106
C28 C29 1.387854
C29 H58 1.081682

Solvation input

CPCM Dielectric -0.02591783Eh

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 -1510.05260351 Eh
Nuclear Repulsion 2985.75433310 Eh
Electronic Energy -4495.80693661 Eh
One Electron Energy -8002.45255493 Eh
Two Electron Energy 3506.64561832 Eh
Potential Energy -3013.96540376 Eh
Kinetic Energy 1503.91280025 Eh
Virial Ratio 2.00408255
Dispersion correction -0.035007826 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.41081 19.81586 -0.59496
y 19.21152 -19.02855 0.18297
z 7.15916 -6.91745 0.24171
μ [Debye] 1.69726

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05260351 Eh
Final Single Point Energy -1510.08761134
CPCM Dielectric -0.02591783 Eh
Nuclear Repulsion 2985.7543331 Eh
Dispersion correction -0.035007826 Eh

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