GENERAL INFO

Title: Silafluofen_CONF83_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444422
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 1.884929
Si1 C9 1.881647
Si1 C8 1.882940
Si1 C5 1.907404
F2 C21 1.341371
O3 C22 1.424418
O3 C16 1.349237
O4 C19 1.368176
O4 C24 1.372034
C5 H31 1.095818
C5 C6 1.528604
C5 H30 1.094566
C6 H33 1.093022
C6 H32 1.094136
C6 C10 1.530273
C7 C11 1.400775
C7 C12 1.393369
C8 H35 1.092206
C8 H36 1.091549
C8 H34 1.092196
C9 H39 1.092024
C9 H38 1.091609
C9 H37 1.092166
C10 H41 1.094115
C10 H40 1.092333
C10 C13 1.503326
C11 H42 1.084791
C11 C14 1.383237
C12 C15 1.390831
C12 H43 1.084038
C13 C17 1.395002
C13 C18 1.389413
C14 C16 1.397333
C14 H44 1.083366
C15 H45 1.081420
C15 C16 1.391884
C17 H46 1.083785
C17 C19 1.381331
C18 H47 1.082640
C18 C20 1.390901
C19 C21 1.390039
C20 C21 1.376216
C20 H48 1.082427
C22 C23 1.507893
C22 H49 1.094611
C22 H50 1.094446
C23 H51 1.090300
C23 H52 1.089926
C23 H53 1.089602
C24 C25 1.388795
C24 C26 1.387904
C25 C27 1.386152
C25 H54 1.082678
C26 H55 1.082893
C26 C28 1.389100
C27 C29 1.389068
C27 H56 1.082066
C28 C29 1.387613
C28 H57 1.082077
C29 H58 1.081614

Solvation input

CPCM Dielectric -0.02639826Eh

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 -1510.05287682 Eh
Nuclear Repulsion 2976.64739377 Eh
Electronic Energy -4486.70027059 Eh
One Electron Energy -7984.09890690 Eh
Two Electron Energy 3497.39863631 Eh
Potential Energy -3013.96562896 Eh
Kinetic Energy 1503.91275214 Eh
Virial Ratio 2.00408277
Dispersion correction -0.034587647 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.60702 19.93797 -0.66905
y 20.88310 -20.41383 0.46927
z 0.55982 -1.78645 -1.22664
μ [Debye] 3.74645

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05287682 Eh
Final Single Point Energy -1510.08746447
CPCM Dielectric -0.02639826 Eh
Nuclear Repulsion 2976.64739377 Eh
Dispersion correction -0.034587647 Eh

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