GENERAL INFO

Title: Silafluofen_CONF85_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407348
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 C7 1.883838
Si1 C9 1.883093
Si1 C8 1.883912
Si1 C5 1.903137
F2 C21 1.339414
O3 C16 1.345688
O3 C22 1.422604
O4 C24 1.365727
O4 C19 1.363847
C5 H30 1.095068
C5 C6 1.527514
C5 H31 1.096255
C6 C10 1.529188
C6 H33 1.093326
C6 H32 1.094717
C7 C11 1.394777
C7 C12 1.399328
C8 H36 1.092482
C8 H34 1.092052
C8 H35 1.092859
C9 H39 1.091859
C9 H38 1.092139
C9 H37 1.092773
C10 H40 1.092871
C10 H41 1.093655
C10 C13 1.501893
C11 H42 1.085269
C11 C14 1.389754
C12 H43 1.084199
C12 C15 1.383866
C13 C18 1.390698
C13 C17 1.393711
C14 H44 1.081698
C14 C16 1.394275
C15 H45 1.083534
C15 C16 1.395940
C17 H46 1.085511
C17 C19 1.384085
C18 C20 1.388679
C18 H47 1.082985
C19 C21 1.387549
C20 H48 1.082547
C20 C21 1.377854
C22 H49 1.095319
C22 C23 1.508317
C22 H50 1.094874
C23 H51 1.090576
C23 H52 1.090259
C23 H53 1.089599
C24 C26 1.391397
C24 C25 1.388812
C25 H54 1.081612
C25 C27 1.389906
C26 H55 1.083075
C26 C28 1.384767
C27 H56 1.082516
C27 C29 1.385886
C28 C29 1.389321
C28 H57 1.082400
C29 H58 1.081853

Solvation input

CPCM Dielectric -0.02400016Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.06883091 Eh
Nuclear Repulsion 2978.13112953 Eh
Electronic Energy -4488.19996043 Eh
One Electron Energy -7986.88486002 Eh
Two Electron Energy 3498.68489959 Eh
Potential Energy -3013.98334307 Eh
Kinetic Energy 1503.91451216 Eh
Virial Ratio 2.00409220
Dispersion correction -0.034569429 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.94963 18.05072 -0.89891
y 26.02023 -25.32286 0.69737
z 6.84367 -6.43097 0.41271
μ [Debye] 3.07620

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06883091 Eh
Final Single Point Energy -1510.10340034
CPCM Dielectric -0.02400016 Eh
Nuclear Repulsion 2978.13112953 Eh
Dispersion correction -0.034569429 Eh

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