GENERAL INFO

Title: Silafluofen_CONF213_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415573
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 1.882522
Si1 C8 1.883526
Si1 C9 1.882812
Si1 C5 1.897781
F2 C21 1.339068
O3 C16 1.344885
O3 C22 1.422273
O4 C24 1.365911
O4 C19 1.367341
C5 H30 1.095734
C5 C6 1.534213
C5 H31 1.095519
C6 H33 1.095608
C6 H32 1.094145
C6 C10 1.530276
C7 C12 1.393785
C7 C11 1.400763
C8 H35 1.092588
C8 H34 1.091977
C8 H36 1.092389
C9 H39 1.092161
C9 H37 1.092465
C9 H38 1.092045
C10 C13 1.501634
C10 H40 1.093276
C10 H41 1.092107
C11 H42 1.084555
C11 C14 1.382134
C12 H43 1.084389
C12 C15 1.391307
C13 C18 1.392035
C13 C17 1.392959
C14 H44 1.083598
C14 C16 1.397330
C15 C16 1.392591
C15 H45 1.081971
C17 C19 1.383048
C17 H46 1.084378
C18 C20 1.388511
C18 H47 1.083238
C19 C21 1.385928
C20 C21 1.378434
C20 H48 1.082583
C22 H49 1.095875
C22 H50 1.095095
C22 C23 1.508292
C23 H53 1.090812
C23 H52 1.090336
C23 H51 1.089979
C24 C26 1.391157
C24 C25 1.388746
C25 C27 1.389775
C25 H54 1.082116
C26 H55 1.083069
C26 C28 1.385160
C27 C29 1.386226
C27 H56 1.082499
C28 C29 1.389719
C28 H57 1.082557
C29 H58 1.081907

Solvation input

CPCM Dielectric -0.02116341Eh

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 -1510.07007811 Eh
Nuclear Repulsion 2929.99535395 Eh
Electronic Energy -4440.06543206 Eh
One Electron Energy -7889.96953988 Eh
Two Electron Energy 3449.90410781 Eh
Potential Energy -3013.97771455 Eh
Kinetic Energy 1503.90763644 Eh
Virial Ratio 2.00409762
Dispersion correction -0.033117331 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.75871 18.27410 -0.48461
y 23.68755 -23.32550 0.36205
z 3.56080 -3.73947 -0.17868
μ [Debye] 1.60325

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07007811 Eh
Final Single Point Energy -1510.10319544
CPCM Dielectric -0.02116341 Eh
Nuclear Repulsion 2929.99535395 Eh
Dispersion correction -0.033117331 Eh

Report data Creative Commons License
This HTML file Creative Commons License