GENERAL INFO

Title: Cyflumetofen_CONF205_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347566
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 1.337288
F2 C27 1.336513
F3 C27 1.338726
O4 C28 1.441642
O4 C21 1.311728
O5 C20 1.200308
O6 C21 1.195170
O7 C31 1.403226
O7 C32 1.409364
N8 C23 1.148806
C9 C12 1.534043
C9 C10 1.523725
C9 C13 1.533805
C9 C11 1.527490
C10 C16 1.397216
C10 C17 1.390403
C11 H33 1.091698
C11 H34 1.091287
C11 H35 1.091837
C12 H36 1.091213
C12 H38 1.092330
C12 H37 1.091923
C13 H40 1.090928
C13 H41 1.092063
C13 H39 1.091959
C14 C15 1.523906
C14 C21 1.549115
C14 C23 1.459426
C14 C20 1.559495
C15 C19 1.386690
C15 C18 1.393830
C16 H42 1.082745
C16 C18 1.381903
C17 H43 1.081230
C17 C19 1.389889
C18 H44 1.081064
C19 H45 1.082661
C20 C22 1.487725
C22 C25 1.390751
C22 C24 1.402825
C24 C26 1.387022
C24 C27 1.506470
C25 C29 1.385643
C25 H46 1.081996
C26 H47 1.080948
C26 C30 1.387682
C28 H49 1.092050
C28 H48 1.090812
C28 C31 1.511626
C29 H50 1.081400
C29 C30 1.382828
C30 H51 1.081714
C31 H53 1.093019
C31 H52 1.099310
C32 H56 1.095478
C32 H54 1.090837
C32 H55 1.094429

Solvation input

CPCM Dielectric -0.03484891Eh

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 -1584.35734273 Eh
Nuclear Repulsion 3384.65984784 Eh
Electronic Energy -4969.01719056 Eh
One Electron Energy -8899.44735532 Eh
Two Electron Energy 3930.43016476 Eh
Potential Energy -3162.23302828 Eh
Kinetic Energy 1577.87568556 Eh
Virial Ratio 2.00410784
Dispersion correction -0.032144273 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 54.23370 -53.28177 0.95192
y -19.97000 20.57709 0.60709
z 4.71639 -2.53923 2.17716
μ [Debye] 6.23375

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.35734273 Eh
Final Single Point Energy -1584.389487
CPCM Dielectric -0.03484891 Eh
Nuclear Repulsion 3384.65984784 Eh
Dispersion correction -0.032144273 Eh

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