GENERAL INFO

Title: Cyflumetofen_CONF149_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347444
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 1.339676
F2 C27 1.334903
F3 C27 1.337372
O4 C21 1.305918
O4 C28 1.440719
O5 C20 1.200582
O6 C21 1.201448
O7 C32 1.411828
O7 C31 1.406677
N8 C23 1.150096
C9 C10 1.522898
C9 C12 1.533012
C9 C11 1.527515
C9 C13 1.533248
C10 C17 1.392244
C10 C16 1.395652
C11 H33 1.091529
C11 H35 1.091044
C11 H34 1.091548
C12 H37 1.090653
C12 H38 1.091581
C12 H36 1.091820
C13 H40 1.090869
C13 H41 1.091908
C13 H39 1.091583
C14 C21 1.541510
C14 C23 1.458902
C14 C20 1.561702
C14 C15 1.524673
C15 C18 1.389645
C15 C19 1.389048
C16 H42 1.082767
C16 C18 1.384892
C17 C19 1.386275
C17 H43 1.080713
C18 H44 1.082452
C19 H45 1.080769
C20 C22 1.487950
C22 C25 1.391068
C22 C24 1.400469
C24 C27 1.503690
C24 C26 1.387824
C25 C29 1.385006
C25 H46 1.081790
C26 H47 1.080686
C26 C30 1.386869
C28 H48 1.088852
C28 H49 1.089428
C28 C31 1.512840
C29 C30 1.383530
C29 H50 1.081101
C30 H51 1.081234
C31 H53 1.092137
C31 H52 1.097741
C32 H55 1.093828
C32 H54 1.089309
C32 H56 1.095190

Solvation input

CPCM Dielectric -0.04749044Eh

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 -1584.34504609 Eh
Nuclear Repulsion 3500.47774550 Eh
Electronic Energy -5084.82279158 Eh
One Electron Energy -9131.63911108 Eh
Two Electron Energy 4046.81631949 Eh
Potential Energy -3162.24355394 Eh
Kinetic Energy 1577.89850786 Eh
Virial Ratio 2.00408552
Dispersion correction -0.034534395 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 56.48001 -54.14633 2.33368
y -6.42014 9.14151 2.72137
z -15.44917 14.53604 -0.91312
μ [Debye] 9.40317

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.34504609 Eh
Final Single Point Energy -1584.37958048
CPCM Dielectric -0.04749044 Eh
Nuclear Repulsion 3500.4777455 Eh
Dispersion correction -0.034534395 Eh

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