GENERAL INFO

Title: Cyflumetofen_CONF671_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347393
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 1.340151
F2 C27 1.337370
F3 C27 1.334545
O4 C21 1.310897
O4 C28 1.441199
O5 C20 1.200902
O6 C21 1.197486
O7 C32 1.410951
O7 C31 1.406578
N8 C23 1.150189
C9 C10 1.523273
C9 C12 1.533575
C9 C11 1.533744
C9 C13 1.527030
C10 C16 1.397636
C10 C17 1.390618
C11 H35 1.091529
C11 H33 1.090936
C11 H34 1.091907
C12 H37 1.090628
C12 H38 1.091862
C12 H36 1.091467
C13 H40 1.091414
C13 H39 1.091100
C13 H41 1.091593
C14 C21 1.546931
C14 C15 1.522503
C14 C23 1.457984
C14 C20 1.557861
C15 C19 1.385895
C15 C18 1.393727
C16 H42 1.082748
C16 C18 1.382031
C17 H43 1.080937
C17 C19 1.389782
C18 H44 1.081847
C19 H45 1.082435
C20 C22 1.491605
C22 C24 1.402650
C22 C25 1.390784
C24 C26 1.386462
C24 C27 1.502927
C25 C29 1.386325
C25 H46 1.080876
C26 C30 1.387592
C26 H47 1.080652
C28 H48 1.087986
C28 C31 1.515828
C28 H49 1.090993
C29 C30 1.382585
C29 H50 1.081031
C30 H51 1.081235
C31 H53 1.098274
C31 H52 1.090849
C32 H56 1.089245
C32 H54 1.095407
C32 H55 1.093954

Solvation input

CPCM Dielectric -0.04785967Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1584.34731175 Eh
Nuclear Repulsion 3436.00479860 Eh
Electronic Energy -5020.35211034 Eh
One Electron Energy -9003.86544143 Eh
Two Electron Energy 3983.51333108 Eh
Potential Energy -3162.23375618 Eh
Kinetic Energy 1577.88644443 Eh
Virial Ratio 2.00409463
Dispersion correction -0.033125486 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 52.19481 -51.21472 0.98009
y -3.47401 3.85331 0.37931
z -3.00780 4.20516 1.19736
μ [Debye] 4.04946

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.34731175 Eh
Final Single Point Energy -1584.38043723
CPCM Dielectric -0.04785967 Eh
Nuclear Repulsion 3436.0047986 Eh
Dispersion correction -0.033125486 Eh

Report data Creative Commons License
This HTML file Creative Commons License