GENERAL INFO

Title: Cyflumetofen_CONF832_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347465
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 1.337684
F2 C27 1.332841
F3 C27 1.344009
O4 C28 1.439889
O4 C21 1.305858
O5 C20 1.196876
O6 C21 1.199143
O7 C32 1.405803
O7 C31 1.401759
N8 C23 1.148009
C9 C10 1.523489
C9 C12 1.533400
C9 C11 1.533862
C9 C13 1.527438
C10 C16 1.396974
C10 C17 1.389930
C11 H33 1.091069
C11 H34 1.092255
C11 H35 1.091782
C12 H36 1.091802
C12 H38 1.092200
C12 H37 1.090956
C13 H41 1.091427
C13 H40 1.091750
C13 H39 1.091715
C14 C15 1.539311
C14 C23 1.461903
C14 C21 1.547638
C14 C20 1.553899
C15 C18 1.393801
C15 C19 1.386360
C16 C18 1.382523
C16 H42 1.082866
C17 H43 1.081252
C17 C19 1.389883
C18 H44 1.080483
C19 H45 1.082096
C20 C22 1.497132
C22 C25 1.388739
C22 C24 1.395850
C24 C27 1.499730
C24 C26 1.387418
C25 C29 1.386132
C25 H46 1.083072
C26 C30 1.386715
C26 H47 1.081340
C28 H48 1.088723
C28 H49 1.089881
C28 C31 1.507472
C29 C30 1.384638
C29 H50 1.081649
C30 H51 1.081520
C31 H53 1.098754
C31 H52 1.099483
C32 H55 1.096079
C32 H56 1.089689
C32 H54 1.096674

Solvation input

CPCM Dielectric -0.04071593Eh

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 -1584.35456840 Eh
Nuclear Repulsion 3441.74270320 Eh
Electronic Energy -5026.09727160 Eh
One Electron Energy -9014.61326986 Eh
Two Electron Energy 3988.51599826 Eh
Potential Energy -3162.24612348 Eh
Kinetic Energy 1577.89155508 Eh
Virial Ratio 2.00409598
Dispersion correction -0.034383821 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 71.00984 -68.54728 2.46256
y -7.99734 9.74463 1.74729
z -14.53199 14.09411 -0.43788
μ [Debye] 7.75517

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.3545684 Eh
Final Single Point Energy -1584.38895222
CPCM Dielectric -0.04071593 Eh
Nuclear Repulsion 3441.7427032 Eh
Dispersion correction -0.034383821 Eh

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