GENERAL INFO

Title: Silafluofen_CONF180_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407320
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 1.886358
Si1 C8 1.878994
Si1 C7 1.883875
Si1 C9 1.882466
F2 C21 1.341470
O3 C16 1.352137
O3 C22 1.424731
O4 C24 1.374265
O4 C19 1.365934
C5 H30 1.095413
C5 H31 1.096632
C5 C6 1.525536
C6 C10 1.537589
C6 H33 1.093869
C6 H32 1.094325
C7 C12 1.396182
C7 C11 1.397712
C8 H35 1.091781
C8 H36 1.091576
C8 H34 1.092337
C9 H37 1.092210
C9 H39 1.091713
C9 H38 1.092217
C10 H40 1.092799
C10 H41 1.092486
C10 C13 1.501288
C11 H42 1.084122
C11 C14 1.385000
C12 H43 1.085138
C12 C15 1.388925
C13 C17 1.391430
C13 C18 1.392599
C14 H44 1.083369
C14 C16 1.395178
C15 H45 1.081753
C15 C16 1.393538
C17 H46 1.083578
C17 C19 1.386742
C18 H47 1.082895
C18 C20 1.387350
C19 C21 1.386632
C20 H48 1.082405
C20 C21 1.378991
C22 C23 1.513439
C22 H50 1.093709
C22 H49 1.089542
C23 H51 1.090459
C23 H53 1.090729
C23 H52 1.089857
C24 C26 1.389540
C24 C25 1.387709
C25 H54 1.082619
C25 C27 1.387551
C26 H55 1.082486
C26 C28 1.387888
C27 H56 1.082111
C27 C29 1.388224
C28 H57 1.082719
C28 C29 1.388342
C29 H58 1.081727

Solvation input

CPCM Dielectric -0.02634847Eh

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 -1510.05155640 Eh
Nuclear Repulsion 2942.99025466 Eh
Electronic Energy -4453.04181106 Eh
One Electron Energy -7915.93311842 Eh
Two Electron Energy 3462.89130736 Eh
Potential Energy -3013.96572309 Eh
Kinetic Energy 1503.91416669 Eh
Virial Ratio 2.00408094
Dispersion correction -0.033667148 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.00052 14.28013 -0.72039
y 17.08308 -16.93466 0.14842
z 12.47406 -12.12490 0.34916
μ [Debye] 2.06951

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.0515564 Eh
Final Single Point Energy -1510.08522355
CPCM Dielectric -0.02634847 Eh
Nuclear Repulsion 2942.99025466 Eh
Dispersion correction -0.033667148 Eh

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