GENERAL INFO

Title: Silafluofen_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415598
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 1.882064
Si1 C8 1.885346
Si1 C9 1.882421
Si1 C5 1.897386
F2 C21 1.340746
O3 C16 1.345435
O3 C22 1.422407
O4 C24 1.366822
O4 C19 1.364164
C5 C6 1.528661
C5 H30 1.095974
C5 H31 1.095946
C6 H33 1.094578
C6 H32 1.093610
C6 C10 1.528983
C7 C11 1.394437
C7 C12 1.398602
C8 H34 1.091984
C8 H35 1.092536
C8 H36 1.092415
C9 H39 1.092010
C9 H38 1.092188
C9 H37 1.092434
C10 C13 1.506007
C10 H41 1.092719
C10 H40 1.094292
C11 H42 1.085135
C11 C14 1.389130
C12 H43 1.084306
C12 C15 1.383790
C13 C17 1.391959
C13 C18 1.393664
C14 H44 1.081430
C14 C16 1.393399
C15 C16 1.396196
C15 H45 1.083648
C17 H46 1.083798
C17 C19 1.385896
C18 C20 1.386829
C18 H47 1.082958
C19 C21 1.386927
C20 C21 1.378587
C20 H48 1.082682
C22 H49 1.094350
C22 H50 1.095573
C22 C23 1.508008
C23 H52 1.090190
C23 H51 1.090651
C23 H53 1.090731
C24 C25 1.389243
C24 C26 1.388468
C25 H54 1.083033
C25 C27 1.386274
C26 C28 1.388840
C26 H55 1.083073
C27 C29 1.388982
C27 H56 1.082506
C28 C29 1.387487
C28 H57 1.082547
C29 H58 1.082036

Solvation input

CPCM Dielectric -0.02181032Eh

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 -1510.07029771 Eh
Nuclear Repulsion 3013.42461517 Eh
Electronic Energy -4523.49491288 Eh
One Electron Energy -8057.41976868 Eh
Two Electron Energy 3533.92485580 Eh
Potential Energy -3013.98423706 Eh
Kinetic Energy 1503.91393936 Eh
Virial Ratio 2.00409356
Dispersion correction -0.035564653 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.73106 17.21083 -0.52023
y 18.03045 -18.08225 -0.05180
z 9.93290 -9.09106 0.84184
μ [Debye] 2.51883

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07029771 Eh
Final Single Point Energy -1510.10586236
CPCM Dielectric -0.02181032 Eh
Nuclear Repulsion 3013.42461517 Eh
Dispersion correction -0.035564653 Eh

Report data Creative Commons License
This HTML file Creative Commons License