GENERAL INFO

Title: Silafluofen_CONF291_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404397
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 1.883510
Si1 C9 1.882977
Si1 C8 1.881092
Si1 C5 1.890195
F2 C21 1.339976
O3 C16 1.349485
O3 C22 1.423849
O4 C24 1.373827
O4 C19 1.369220
C5 H30 1.095549
C5 H31 1.096385
C5 C6 1.525978
C6 H33 1.093568
C6 C10 1.531919
C6 H32 1.094570
C7 C11 1.399738
C7 C12 1.394966
C8 H34 1.091651
C8 H35 1.091470
C8 H36 1.092157
C9 H38 1.091788
C9 H37 1.091698
C9 H39 1.092229
C10 H41 1.093157
C10 H40 1.092610
C10 C13 1.501945
C11 H42 1.084124
C11 C14 1.383479
C12 H43 1.084484
C12 C15 1.390232
C13 C18 1.391580
C13 C17 1.392597
C14 H44 1.083396
C14 C16 1.395668
C15 H45 1.081438
C15 C16 1.392431
C17 H46 1.084584
C17 C19 1.384755
C18 C20 1.388304
C18 H47 1.082576
C19 C21 1.386296
C20 H48 1.082336
C20 C21 1.377983
C22 C23 1.507587
C22 H50 1.094665
C22 H49 1.094767
C23 H52 1.090282
C23 H53 1.090595
C23 H51 1.089561
C24 C26 1.388273
C24 C25 1.389187
C25 H54 1.082791
C25 C27 1.388182
C26 C28 1.387300
C26 H55 1.082589
C27 H56 1.081535
C27 C29 1.388401
C28 H57 1.082140
C28 C29 1.388665
C29 H58 1.082161

Solvation input

CPCM Dielectric -0.02791682Eh

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 -1510.05512533 Eh
Nuclear Repulsion 2914.01044148 Eh
Electronic Energy -4424.06556682 Eh
One Electron Energy -7858.33297453 Eh
Two Electron Energy 3434.26740772 Eh
Potential Energy -3013.97446894 Eh
Kinetic Energy 1503.91934360 Eh
Virial Ratio 2.00407986
Dispersion correction -0.031975740 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.14428 14.26596 -0.87832
y 30.29748 -29.02899 1.26849
z -1.57937 0.61720 -0.96217
μ [Debye] 4.62181

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05512533 Eh
Final Single Point Energy -1510.08710107
CPCM Dielectric -0.02791682 Eh
Nuclear Repulsion 2914.01044148 Eh
Dispersion correction -0.031975740 Eh

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