GENERAL INFO

Title: Silafluofen_CONF87_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444561
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 1.884294
Si1 C9 1.882284
Si1 C8 1.883991
Si1 C5 1.907395
F2 C21 1.340698
O3 C22 1.422543
O3 C16 1.344646
O4 C24 1.367250
O4 C19 1.365218
C5 H30 1.095017
C5 H31 1.096248
C5 C6 1.528334
C6 H32 1.094444
C6 H33 1.093159
C6 C10 1.530339
C7 C11 1.393165
C7 C12 1.401152
C8 H34 1.091991
C8 H35 1.092731
C8 H36 1.092458
C9 H39 1.092064
C9 H38 1.092042
C9 H37 1.092814
C10 H41 1.094102
C10 H40 1.092654
C10 C13 1.502864
C11 C14 1.391567
C11 H42 1.084301
C12 H43 1.085043
C12 C15 1.382132
C13 C17 1.394938
C13 C18 1.389290
C14 H44 1.081854
C14 C16 1.392361
C15 C16 1.397768
C15 H45 1.083588
C17 H46 1.083793
C17 C19 1.380576
C18 H47 1.082961
C18 C20 1.391095
C19 C21 1.389933
C20 C21 1.376152
C20 H48 1.082650
C22 C23 1.508657
C22 H49 1.095275
C22 H50 1.094972
C23 H51 1.090635
C23 H52 1.089857
C23 H53 1.090153
C24 C26 1.389136
C24 C25 1.388876
C25 H54 1.082951
C25 C27 1.389055
C26 C28 1.385785
C26 H55 1.082899
C27 H56 1.082488
C27 C29 1.387137
C28 H57 1.082499
C28 C29 1.389112
C29 H58 1.081966

Solvation input

CPCM Dielectric -0.02212349Eh

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 -1510.06925038 Eh
Nuclear Repulsion 2979.39131267 Eh
Electronic Energy -4489.46056305 Eh
One Electron Energy -7989.34530301 Eh
Two Electron Energy 3499.88473996 Eh
Potential Energy -3013.98375654 Eh
Kinetic Energy 1503.91450616 Eh
Virial Ratio 2.00409248
Dispersion correction -0.034688745 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.25036 19.59329 -0.65707
y 21.88369 -21.39229 0.49141
z 0.55333 -1.64687 -1.09354
μ [Debye] 3.47496

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06925038 Eh
Final Single Point Energy -1510.10393913
CPCM Dielectric -0.02212349 Eh
Nuclear Repulsion 2979.39131267 Eh
Dispersion correction -0.034688745 Eh

Report data Creative Commons License
This HTML file Creative Commons License