GENERAL INFO

Title: Cyflumetofen_CONF876_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347459
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C24H24F3NO4
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
F1 C27 1.337379
F2 C27 1.333699
F3 C27 1.340745
O4 C21 1.309351
O4 C28 1.440204
O5 C20 1.198271
O6 C21 1.197150
O7 C31 1.403706
O7 C32 1.406038
N8 C23 1.148144
C9 C10 1.523275
C9 C12 1.534529
C9 C13 1.527841
C9 C11 1.533459
C10 C16 1.391801
C10 C17 1.395363
C11 H33 1.091984
C11 H35 1.090631
C11 H34 1.091767
C12 H37 1.091911
C12 H38 1.091283
C12 H36 1.092309
C13 H41 1.091604
C13 H40 1.091870
C13 H39 1.091368
C14 C23 1.460499
C14 C15 1.525375
C14 C20 1.568267
C14 C21 1.540130
C15 C19 1.391313
C15 C18 1.388722
C16 H42 1.081189
C16 C18 1.387252
C17 C19 1.383710
C17 H43 1.082704
C18 H44 1.082753
C19 H45 1.081611
C20 C22 1.494158
C22 C24 1.398462
C22 C25 1.390656
C24 C27 1.501639
C24 C26 1.388690
C25 H46 1.081055
C25 C29 1.385443
C26 C30 1.385912
C26 H47 1.081228
C28 H49 1.090984
C28 H48 1.090949
C28 C31 1.502700
C29 H50 1.081848
C29 C30 1.384420
C30 H51 1.081588
C31 H53 1.098654
C31 H52 1.098584
C32 H56 1.089701
C32 H54 1.096240
C32 H55 1.096460

Solvation input

CPCM Dielectric -0.04134045Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1584.35694772 Eh
Nuclear Repulsion 3486.78339115 Eh
Electronic Energy -5071.14033887 Eh
One Electron Energy -9103.20036819 Eh
Two Electron Energy 4032.06002933 Eh
Potential Energy -3162.25559135 Eh
Kinetic Energy 1577.89864363 Eh
Virial Ratio 2.00409298
Dispersion correction -0.034950516 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 37.30613 -36.82258 0.48355
y -8.91590 10.11009 1.19418
z -48.18088 42.60683 -5.57405
μ [Debye] 14.54165

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.35694772 Eh
Final Single Point Energy -1584.39189824
CPCM Dielectric -0.04134045 Eh
Nuclear Repulsion 3486.78339115 Eh
Dispersion correction -0.034950516 Eh

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