GENERAL INFO

Title: Silafluofen_CONF322_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404567
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 C9 1.881593
Si1 C8 1.881176
Si1 C7 1.882563
Si1 C5 1.889185
F2 C21 1.340068
O3 C16 1.345250
O3 C22 1.422207
O4 C24 1.368113
O4 C19 1.365915
C5 C6 1.533575
C5 H30 1.094029
C5 H31 1.096414
C6 H33 1.095670
C6 H32 1.092470
C6 C10 1.531976
C7 C12 1.401015
C7 C11 1.392694
C8 H35 1.092138
C8 H36 1.092621
C8 H34 1.091819
C9 H39 1.092223
C9 H38 1.092127
C9 H37 1.092651
C10 C13 1.504327
C10 H41 1.092651
C10 H40 1.093509
C11 C14 1.392124
C11 H42 1.084425
C12 H43 1.085312
C12 C15 1.381529
C13 C17 1.391679
C13 C18 1.393998
C14 H44 1.081877
C14 C16 1.391935
C15 C16 1.397142
C15 H45 1.083790
C17 C19 1.386179
C17 H46 1.083836
C18 H47 1.083134
C18 C20 1.386621
C19 C21 1.386548
C20 H48 1.082534
C20 C21 1.378541
C22 C23 1.508079
C22 H50 1.095220
C22 H49 1.095236
C23 H52 1.090627
C23 H53 1.090567
C23 H51 1.090064
C24 C26 1.389209
C24 C25 1.388176
C25 H54 1.082703
C25 C27 1.388934
C26 H55 1.082966
C26 C28 1.386134
C27 C29 1.387149
C27 H56 1.082669
C28 H57 1.082448
C28 C29 1.389108
C29 H58 1.081929

Solvation input

CPCM Dielectric -0.02503368Eh

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 -1510.07000878 Eh
Nuclear Repulsion 2983.19715487 Eh
Electronic Energy -4493.26716365 Eh
One Electron Energy -7997.13123755 Eh
Two Electron Energy 3503.86407390 Eh
Potential Energy -3013.98310581 Eh
Kinetic Energy 1503.91309703 Eh
Virial Ratio 2.00409393
Dispersion correction -0.033878509 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.34802 21.12696 -1.22105
y 13.64827 -13.43659 0.21168
z 9.46148 -8.39721 1.06426
μ [Debye] 4.15212

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07000878 Eh
Final Single Point Energy -1510.10388729
CPCM Dielectric -0.02503368 Eh
Nuclear Repulsion 2983.19715487 Eh
Dispersion correction -0.033878509 Eh

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