GENERAL INFO

Title: Silafluofen_CONF57_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444447
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 1.904981
Si1 C9 1.883851
Si1 C7 1.884222
Si1 C8 1.882856
F2 C21 1.340683
O3 C22 1.425421
O3 C16 1.348706
O4 C24 1.372007
O4 C19 1.370450
C5 H31 1.095440
C5 C6 1.527802
C5 H30 1.096318
C6 H32 1.093005
C6 H33 1.094330
C6 C10 1.531915
C7 C12 1.399072
C7 C11 1.395389
C8 H34 1.092068
C8 H35 1.092483
C8 H36 1.091674
C9 H37 1.091765
C9 H38 1.092126
C9 H39 1.092446
C10 C13 1.500761
C10 H40 1.093086
C10 H41 1.092581
C11 H42 1.085003
C11 C14 1.389463
C12 C15 1.384519
C12 H43 1.084058
C13 C17 1.394001
C13 C18 1.390413
C14 H44 1.081627
C14 C16 1.393995
C15 C16 1.395737
C15 H45 1.083370
C17 H46 1.084596
C17 C19 1.381312
C18 H47 1.082830
C18 C20 1.389729
C19 C21 1.388099
C20 H48 1.082435
C20 C21 1.377285
C22 C23 1.508412
C22 H50 1.094525
C22 H49 1.094780
C23 H51 1.090315
C23 H52 1.089948
C23 H53 1.089770
C24 C26 1.390111
C24 C25 1.389236
C25 H54 1.083071
C25 C27 1.390067
C26 H55 1.082790
C26 C28 1.386320
C27 H56 1.082369
C27 C29 1.387444
C28 H57 1.082527
C28 C29 1.389667
C29 H58 1.082012

Solvation input

CPCM Dielectric -0.02626634Eh

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 -1510.05374284 Eh
Nuclear Repulsion 2993.62834840 Eh
Electronic Energy -4503.68209124 Eh
One Electron Energy -8017.99465212 Eh
Two Electron Energy 3514.31256088 Eh
Potential Energy -3013.95329847 Eh
Kinetic Energy 1503.89955563 Eh
Virial Ratio 2.00409215
Dispersion correction -0.035312569 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.82194 18.96753 -0.85441
y 23.07456 -22.55261 0.52196
z -1.77851 0.53528 -1.24323
μ [Debye] 4.05739

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05374284 Eh
Final Single Point Energy -1510.08905541
CPCM Dielectric -0.02626634 Eh
Nuclear Repulsion 2993.6283484 Eh
Dispersion correction -0.035312569 Eh

Report data Creative Commons License
This HTML file Creative Commons License