GENERAL INFO

Title: Cyflumetofen_CONF747_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347481
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 1.331734
F2 C27 1.345516
F3 C27 1.337545
O4 C21 1.314246
O4 C28 1.438207
O5 C20 1.196151
O6 C21 1.195041
O7 C32 1.406198
O7 C31 1.402703
N8 C23 1.148322
C9 C11 1.533313
C9 C10 1.523866
C9 C13 1.527600
C9 C12 1.533519
C10 C16 1.392241
C10 C17 1.395243
C11 H33 1.091030
C11 H34 1.092213
C11 H35 1.091811
C12 H38 1.092095
C12 H37 1.090954
C12 H36 1.092184
C13 H39 1.091376
C13 H41 1.091952
C13 H40 1.091648
C14 C15 1.539609
C14 C21 1.543752
C14 C23 1.460785
C14 C20 1.550694
C15 C18 1.389144
C15 C19 1.389820
C16 H42 1.081082
C16 C18 1.387154
C17 H43 1.082936
C17 C19 1.385295
C18 H44 1.081134
C19 H45 1.082252
C20 C22 1.498450
C22 C25 1.388295
C22 C24 1.395438
C24 C26 1.387097
C24 C27 1.498557
C25 C29 1.386859
C25 H46 1.082475
C26 C30 1.386791
C26 H47 1.081309
C28 H48 1.089900
C28 H49 1.088926
C28 C31 1.507136
C29 C30 1.384441
C29 H50 1.081705
C30 H51 1.081436
C31 H53 1.099126
C31 H52 1.098779
C32 H55 1.096692
C32 H54 1.096282
C32 H56 1.089282

Solvation input

CPCM Dielectric -0.03989314Eh

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 -1584.35509651 Eh
Nuclear Repulsion 3450.14429850 Eh
Electronic Energy -5034.49939501 Eh
One Electron Energy -9031.64056843 Eh
Two Electron Energy 3997.14117342 Eh
Potential Energy -3162.25295899 Eh
Kinetic Energy 1577.89786248 Eh
Virial Ratio 2.00409230
Dispersion correction -0.034869405 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 70.62500 -68.09064 2.53436
y -23.02774 21.37062 -1.65713
z -6.71671 7.86061 1.14390
μ [Debye] 8.22756

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.35509651 Eh
Final Single Point Energy -1584.38996591
CPCM Dielectric -0.03989314 Eh
Nuclear Repulsion 3450.1442985 Eh
Dispersion correction -0.034869405 Eh

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