GENERAL INFO

Title: Cyflumetofen_CONF423_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347417
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 1.341454
F2 C27 1.337975
F3 C27 1.335286
O4 C28 1.444018
O4 C21 1.307110
O5 C20 1.199126
O6 C21 1.198969
O7 C31 1.406894
O7 C32 1.409505
N8 C23 1.149771
C9 C11 1.534342
C9 C10 1.522534
C9 C12 1.527229
C9 C13 1.532777
C10 C17 1.389313
C10 C16 1.398486
C11 H34 1.091666
C11 H33 1.090746
C11 H35 1.091845
C12 H37 1.091049
C12 H36 1.091493
C12 H38 1.091460
C13 H40 1.090617
C13 H41 1.091450
C13 H39 1.091788
C14 C20 1.565409
C14 C21 1.546811
C14 C23 1.458304
C14 C15 1.524336
C15 C18 1.395830
C15 C19 1.384925
C16 C18 1.381149
C16 H42 1.082906
C17 H43 1.080959
C17 C19 1.389757
C18 H44 1.082150
C19 H45 1.082257
C20 C22 1.496304
C22 C24 1.394202
C22 C25 1.392173
C24 C26 1.389909
C24 C27 1.497834
C25 C29 1.384858
C25 H46 1.080502
C26 H47 1.082584
C26 C30 1.383980
C28 H49 1.089423
C28 C31 1.505696
C28 H48 1.088152
C29 C30 1.385593
C29 H50 1.081443
C30 H51 1.081208
C31 H52 1.097925
C31 H53 1.098592
C32 H55 1.089119
C32 H54 1.095674
C32 H56 1.095859

Solvation input

CPCM Dielectric -0.04728595Eh

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 -1584.34430254 Eh
Nuclear Repulsion 3566.65766306 Eh
Electronic Energy -5151.00196560 Eh
One Electron Energy -9263.03075934 Eh
Two Electron Energy 4112.02879374 Eh
Potential Energy -3162.23478391 Eh
Kinetic Energy 1577.89048137 Eh
Virial Ratio 2.00409016
Dispersion correction -0.037265520 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.26542 -28.85370 0.41172
y -7.52655 8.55096 1.02441
z -46.43929 40.96125 -5.47803
μ [Debye] 14.20403

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.34430254 Eh
Final Single Point Energy -1584.38156806
CPCM Dielectric -0.04728595 Eh
Nuclear Repulsion 3566.65766306 Eh
Dispersion correction -0.037265520 Eh

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