GENERAL INFO

Title: Cyflumetofen_CONF793_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347471
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 1.340890
F2 C27 1.338270
F3 C27 1.335443
O4 C21 1.308338
O4 C28 1.441944
O5 C20 1.196513
O6 C21 1.199599
O7 C32 1.405520
O7 C31 1.402255
N8 C23 1.148221
C9 C11 1.533630
C9 C12 1.534192
C9 C10 1.523270
C9 C13 1.527678
C10 C17 1.397887
C10 C16 1.389683
C11 H35 1.092266
C11 H34 1.090951
C11 H33 1.091847
C12 H36 1.091935
C12 H37 1.091231
C12 H38 1.092341
C13 H40 1.091913
C13 H39 1.091396
C13 H41 1.091611
C14 C20 1.564600
C14 C21 1.545188
C14 C23 1.458984
C14 C15 1.522991
C15 C18 1.385285
C15 C19 1.394435
C16 H42 1.081103
C16 C18 1.390035
C17 C19 1.381328
C17 H43 1.082791
C18 H44 1.082540
C19 H45 1.083113
C20 C22 1.497135
C22 C24 1.393294
C22 C25 1.391674
C24 C26 1.390244
C24 C27 1.497524
C25 C29 1.384603
C25 H46 1.081168
C26 C30 1.383859
C26 H47 1.082867
C28 H49 1.090354
C28 C31 1.506354
C28 H48 1.089008
C29 C30 1.385984
C29 H50 1.081746
C30 H51 1.081504
C31 H53 1.100225
C31 H52 1.098456
C32 H55 1.096644
C32 H54 1.089676
C32 H56 1.096710

Solvation input

CPCM Dielectric -0.03903311Eh

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 -1584.35629443 Eh
Nuclear Repulsion 3469.77921508 Eh
Electronic Energy -5054.13550952 Eh
One Electron Energy -9070.11446813 Eh
Two Electron Energy 4015.97895862 Eh
Potential Energy -3162.25071212 Eh
Kinetic Energy 1577.89441769 Eh
Virial Ratio 2.00409525
Dispersion correction -0.033813141 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.84783 -28.42059 1.42725
y -7.01717 9.05518 2.03801
z -33.68293 30.33090 -3.35202
μ [Debye] 10.61078

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.35629443 Eh
Final Single Point Energy -1584.39010757
CPCM Dielectric -0.03903311 Eh
Nuclear Repulsion 3469.77921508 Eh
Dispersion correction -0.033813141 Eh

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