GENERAL INFO

Title: Cyflumetofen_CONF420_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347419
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 1.339262
F2 C27 1.336945
F3 C27 1.334875
O4 C28 1.441466
O4 C21 1.309216
O5 C20 1.198889
O6 C21 1.201113
O7 C32 1.408902
O7 C31 1.407447
N8 C23 1.150264
C9 C10 1.522697
C9 C13 1.533377
C9 C12 1.533737
C9 C11 1.527197
C10 C16 1.397539
C10 C17 1.389920
C11 H33 1.091428
C11 H35 1.091024
C11 H34 1.091421
C12 H38 1.091843
C12 H36 1.090901
C12 H37 1.091617
C13 H40 1.091484
C13 H39 1.091853
C13 H41 1.090846
C14 C23 1.458719
C14 C21 1.534302
C14 C20 1.565440
C14 C15 1.531309
C15 C19 1.386361
C15 C18 1.393601
C16 C18 1.381335
C16 H42 1.082793
C17 H43 1.080908
C17 C19 1.390253
C18 H44 1.079063
C19 H45 1.082303
C20 C22 1.491457
C22 C25 1.391019
C22 C24 1.404816
C24 C27 1.504945
C24 C26 1.386346
C25 H46 1.081247
C25 C29 1.386617
C26 H47 1.080348
C26 C30 1.387989
C28 H48 1.088406
C28 H49 1.089814
C28 C31 1.506777
C29 H50 1.081078
C29 C30 1.381174
C30 H51 1.081111
C31 H53 1.098562
C31 H52 1.097826
C32 H56 1.089362
C32 H55 1.095923
C32 H54 1.095872

Solvation input

CPCM Dielectric -0.04478309Eh

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 -1584.34642698 Eh
Nuclear Repulsion 3476.65228042 Eh
Electronic Energy -5060.99870740 Eh
One Electron Energy -9083.96151272 Eh
Two Electron Energy 4022.96280532 Eh
Potential Energy -3162.22677921 Eh
Kinetic Energy 1577.88035223 Eh
Virial Ratio 2.00409795
Dispersion correction -0.034911316 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 47.54052 -48.72964 -1.18912
y -19.59545 18.85954 -0.73591
z -27.05924 24.26526 -2.79397
μ [Debye] 7.94158

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.34642698 Eh
Final Single Point Energy -1584.38133829
CPCM Dielectric -0.04478309 Eh
Nuclear Repulsion 3476.65228042 Eh
Dispersion correction -0.034911316 Eh

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