GENERAL INFO

Title: Cyflumetofen_CONF759_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347476
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 1.337676
F2 C27 1.331688
F3 C27 1.345311
O4 C21 1.313357
O4 C28 1.437985
O5 C20 1.196614
O6 C21 1.195594
O7 C32 1.404718
O7 C31 1.402725
N8 C23 1.148460
C9 C10 1.524502
C9 C11 1.533557
C9 C13 1.527518
C9 C12 1.533400
C10 C17 1.392112
C10 C16 1.395743
C11 H35 1.090890
C11 H33 1.092193
C11 H34 1.091739
C12 H37 1.092258
C12 H36 1.091139
C12 H38 1.091675
C13 H40 1.091429
C13 H39 1.091828
C13 H41 1.091776
C14 C15 1.539009
C14 C20 1.547882
C14 C21 1.543941
C14 C23 1.460252
C15 C19 1.389112
C15 C18 1.389637
C16 H42 1.083016
C16 C18 1.385052
C17 H43 1.081207
C17 C19 1.387807
C18 H44 1.082381
C19 H45 1.081744
C20 C22 1.497977
C22 C25 1.388321
C22 C24 1.395145
C24 C27 1.498318
C24 C26 1.387097
C25 C29 1.386753
C25 H46 1.082791
C26 C30 1.386741
C26 H47 1.081291
C28 C31 1.509057
C28 H48 1.090463
C28 H49 1.088725
C29 C30 1.384588
C29 H50 1.081715
C30 H51 1.081501
C31 H53 1.098683
C31 H52 1.099619
C32 H54 1.096737
C32 H56 1.097410
C32 H55 1.089715

Solvation input

CPCM Dielectric -0.03946211Eh

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 -1584.35477851 Eh
Nuclear Repulsion 3445.17459820 Eh
Electronic Energy -5029.52937671 Eh
One Electron Energy -9021.44592678 Eh
Two Electron Energy 3991.91655007 Eh
Potential Energy -3162.24971601 Eh
Kinetic Energy 1577.89493750 Eh
Virial Ratio 2.00409396
Dispersion correction -0.034923709 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 71.70854 -68.98344 2.72510
y -19.41351 18.85352 -0.55999
z -10.51323 11.00582 0.49260
μ [Debye] 7.18139

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.35477851 Eh
Final Single Point Energy -1584.38970222
CPCM Dielectric -0.03946211 Eh
Nuclear Repulsion 3445.1745982 Eh
Dispersion correction -0.034923709 Eh

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