GENERAL INFO

Title: Silafluofen_CONF366_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404375
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 1.889549
Si1 C8 1.881480
Si1 C7 1.883714
Si1 C9 1.879724
F2 C21 1.341919
O3 C16 1.348730
O3 C22 1.423679
O4 C24 1.375185
O4 C19 1.363598
C5 H30 1.095316
C5 C6 1.527739
C5 H31 1.096182
C6 C10 1.528680
C6 H32 1.092921
C6 H33 1.094797
C7 C12 1.393776
C7 C11 1.400855
C8 H35 1.091848
C8 H36 1.091815
C8 H34 1.092503
C9 H38 1.091768
C9 H37 1.091729
C9 H39 1.092120
C10 H40 1.094270
C10 H41 1.092755
C10 C13 1.505929
C11 H42 1.084227
C11 C14 1.383156
C12 H43 1.084463
C12 C15 1.390828
C13 C17 1.395445
C13 C18 1.390235
C14 C16 1.395965
C14 H44 1.083335
C15 H45 1.081577
C15 C16 1.392277
C17 H46 1.083625
C17 C19 1.385738
C18 H47 1.082517
C18 C20 1.389732
C19 C21 1.389972
C20 H48 1.082454
C20 C21 1.375412
C22 C23 1.507589
C22 H50 1.094992
C22 H49 1.094873
C23 H51 1.090244
C23 H52 1.090796
C23 H53 1.089881
C24 C26 1.386023
C24 C25 1.389163
C25 H54 1.082769
C25 C27 1.387237
C26 H55 1.082765
C26 C28 1.388780
C27 H56 1.082107
C27 C29 1.389401
C28 H57 1.082026
C28 C29 1.387478
C29 H58 1.081736

Solvation input

CPCM Dielectric -0.02845194Eh

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 -1510.05421216 Eh
Nuclear Repulsion 2948.80151683 Eh
Electronic Energy -4458.85572899 Eh
One Electron Energy -7928.49599340 Eh
Two Electron Energy 3469.64026441 Eh
Potential Energy -3013.96259600 Eh
Kinetic Energy 1503.90838383 Eh
Virial Ratio 2.00408657
Dispersion correction -0.032360784 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.32312 14.66670 -0.65642
y 19.84257 -19.59352 0.24905
z 13.27159 -12.69222 0.57937
μ [Debye] 2.31371

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05421216 Eh
Final Single Point Energy -1510.08657295
CPCM Dielectric -0.02845194 Eh
Nuclear Repulsion 2948.80151683 Eh
Dispersion correction -0.032360784 Eh

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