GENERAL INFO

Title: Silafluofen_CONF149_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407324
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 1.884543
Si1 C9 1.880575
Si1 C8 1.883368
Si1 C5 1.886685
F2 C21 1.341696
O3 C22 1.424104
O3 C16 1.349021
O4 C24 1.372081
O4 C19 1.368520
C5 H31 1.093920
C5 H30 1.095151
C5 C6 1.532805
C6 H32 1.095632
C6 C10 1.536619
C6 H33 1.092121
C7 C11 1.394971
C7 C12 1.398837
C8 H35 1.092071
C8 H36 1.091770
C8 H34 1.092139
C9 H39 1.091732
C9 H38 1.092058
C9 H37 1.091486
C10 C13 1.502839
C10 H41 1.092080
C10 H40 1.092551
C11 C14 1.388966
C11 H42 1.084616
C12 H43 1.084110
C12 C15 1.384626
C13 C18 1.391448
C13 C17 1.394551
C14 C16 1.392529
C14 H44 1.081668
C15 H45 1.083478
C15 C16 1.395770
C17 H46 1.083955
C17 C19 1.382550
C18 H47 1.082324
C18 C20 1.390150
C19 C21 1.389000
C20 C21 1.376478
C20 H48 1.082419
C22 C23 1.507937
C22 H50 1.094574
C22 H49 1.095283
C23 H53 1.090714
C23 H51 1.090236
C23 H52 1.089736
C24 C26 1.389077
C24 C25 1.387491
C25 H54 1.083642
C25 C27 1.389852
C26 H55 1.082627
C26 C28 1.385772
C27 C29 1.387457
C27 H56 1.081414
C28 C29 1.388934
C28 H57 1.082074
C29 H58 1.081699

Solvation input

CPCM Dielectric -0.02611967Eh

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 -1510.05266494 Eh
Nuclear Repulsion 3015.57349722 Eh
Electronic Energy -4525.62616216 Eh
One Electron Energy -8061.90658045 Eh
Two Electron Energy 3536.28041828 Eh
Potential Energy -3013.96694493 Eh
Kinetic Energy 1503.91427999 Eh
Virial Ratio 2.00408161
Dispersion correction -0.035523461 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.58412 18.66191 -0.92221
y 14.29902 -14.51684 -0.21781
z 3.85757 -3.28750 0.57007
μ [Debye] 2.81084

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05266494 Eh
Final Single Point Energy -1510.0881884
CPCM Dielectric -0.02611967 Eh
Nuclear Repulsion 3015.57349722 Eh
Dispersion correction -0.035523461 Eh

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