GENERAL INFO

Title: Silafluofen_CONF65_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415438
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 1.904975
Si1 C8 1.884553
Si1 C7 1.883973
Si1 C9 1.883973
F2 C21 1.339732
O3 C16 1.345201
O3 C22 1.420469
O4 C24 1.366501
O4 C19 1.366318
C5 H30 1.095487
C5 C6 1.529318
C5 H31 1.095823
C6 H32 1.093564
C6 H33 1.095048
C6 C10 1.531147
C7 C12 1.394038
C7 C11 1.400214
C8 H35 1.092218
C8 H36 1.091945
C8 H34 1.092701
C9 H37 1.091875
C9 H39 1.092378
C9 H38 1.092371
C10 H41 1.092915
C10 H40 1.093203
C10 C13 1.504398
C11 H42 1.084316
C11 C14 1.382265
C12 H43 1.084907
C12 C15 1.390771
C13 C17 1.389806
C13 C18 1.394892
C14 H44 1.083092
C14 C16 1.395819
C15 C16 1.393083
C15 H45 1.081910
C17 H46 1.083431
C17 C19 1.386533
C18 H47 1.083396
C18 C20 1.386251
C19 C21 1.383679
C20 H48 1.082602
C20 C21 1.380867
C22 C23 1.508421
C22 H49 1.095258
C22 H50 1.095439
C23 H51 1.090087
C23 H52 1.090564
C23 H53 1.090806
C24 C26 1.390620
C24 C25 1.389180
C25 C27 1.389306
C25 H54 1.082273
C26 H55 1.083102
C26 C28 1.385455
C27 C29 1.386576
C27 H56 1.082533
C28 H57 1.082420
C28 C29 1.389351
C29 H58 1.081925

Solvation input

CPCM Dielectric -0.02495255Eh

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 -1510.06871950 Eh
Nuclear Repulsion 3022.07633382 Eh
Electronic Energy -4532.14505332 Eh
One Electron Energy -8074.82838891 Eh
Two Electron Energy 3542.68333560 Eh
Potential Energy -3013.97515755 Eh
Kinetic Energy 1503.90643805 Eh
Virial Ratio 2.00409752
Dispersion correction -0.036021807 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.55802 16.48680 -1.07122
y 22.77373 -22.46322 0.31051
z -2.81217 2.17304 -0.63914
μ [Debye] 3.26740

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.0687195 Eh
Final Single Point Energy -1510.1047413
CPCM Dielectric -0.02495255 Eh
Nuclear Repulsion 3022.07633382 Eh
Dispersion correction -0.036021807 Eh

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