GENERAL INFO

Title: Cyflumetofen_CONF422_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347535
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 1.335894
F2 C27 1.340417
F3 C27 1.338130
O4 C21 1.309573
O4 C28 1.441281
O5 C20 1.197163
O6 C21 1.197085
O7 C31 1.403702
O7 C32 1.406591
N8 C23 1.147722
C9 C11 1.532619
C9 C12 1.534198
C9 C10 1.523259
C9 C13 1.527654
C10 C17 1.389153
C10 C16 1.398310
C11 H35 1.092156
C11 H34 1.091022
C11 H33 1.091804
C12 H36 1.091993
C12 H37 1.091087
C12 H38 1.092128
C13 H39 1.091389
C13 H41 1.091705
C13 H40 1.091611
C14 C23 1.459256
C14 C21 1.546224
C14 C20 1.567707
C14 C15 1.523764
C15 C18 1.395386
C15 C19 1.384733
C16 C18 1.381351
C16 H42 1.082996
C17 C19 1.389470
C17 H43 1.081040
C18 H44 1.082549
C19 H45 1.082374
C20 C22 1.498594
C22 C24 1.394489
C22 C25 1.392535
C24 C27 1.498987
C24 C26 1.390485
C25 H46 1.080654
C25 C29 1.384523
C26 H47 1.082743
C26 C30 1.383721
C28 H48 1.088782
C28 H49 1.090066
C28 C31 1.506067
C29 H50 1.081887
C29 C30 1.385568
C30 H51 1.081636
C31 H53 1.099609
C31 H52 1.098440
C32 H56 1.096694
C32 H54 1.089770
C32 H55 1.096483

Solvation input

CPCM Dielectric -0.03926392Eh

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 -1584.35459221 Eh
Nuclear Repulsion 3565.32608958 Eh
Electronic Energy -5149.68068179 Eh
One Electron Energy -9260.34926760 Eh
Two Electron Energy 4110.66858581 Eh
Potential Energy -3162.24948368 Eh
Kinetic Energy 1577.89489147 Eh
Virial Ratio 2.00409387
Dispersion correction -0.037221145 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.30941 -27.13591 0.17350
y -8.13232 8.86514 0.73283
z -46.40802 41.14912 -5.25891
μ [Debye] 13.50344

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.35459221 Eh
Final Single Point Energy -1584.39181335
CPCM Dielectric -0.03926392 Eh
Nuclear Repulsion 3565.32608958 Eh
Dispersion correction -0.037221145 Eh

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