GENERAL INFO

Title: Cyflumetofen_CONF99_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347448
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 1.338904
F2 C27 1.338744
F3 C27 1.336919
O4 C21 1.307615
O4 C28 1.441622
O5 C20 1.195985
O6 C21 1.198669
O7 C32 1.408655
O7 C31 1.403500
N8 C23 1.148328
C9 C10 1.522953
C9 C12 1.532541
C9 C13 1.527210
C9 C11 1.534182
C10 C17 1.394399
C10 C16 1.392846
C11 H33 1.090866
C11 H35 1.091743
C11 H34 1.092169
C12 H36 1.090594
C12 H37 1.091932
C12 H38 1.091328
C13 H41 1.091422
C13 H39 1.091518
C13 H40 1.091739
C14 C20 1.564175
C14 C23 1.459622
C14 C21 1.549122
C14 C15 1.519735
C15 C19 1.388950
C15 C18 1.389821
C16 H42 1.081106
C16 C18 1.385996
C17 C19 1.384224
C17 H43 1.082676
C18 H44 1.083078
C19 H45 1.082649
C20 C22 1.500111
C22 C24 1.394200
C22 C25 1.392320
C24 C26 1.390531
C24 C27 1.498666
C25 H46 1.080969
C25 C29 1.384525
C26 H47 1.082754
C26 C30 1.383339
C28 H48 1.090453
C28 H49 1.089195
C28 C31 1.513203
C29 H50 1.081751
C29 C30 1.385383
C30 H51 1.081569
C31 H52 1.092624
C31 H53 1.098792
C32 H56 1.096249
C32 H55 1.089546
C32 H54 1.094094

Solvation input

CPCM Dielectric -0.03707938Eh

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 -1584.35389816 Eh
Nuclear Repulsion 3547.51113901 Eh
Electronic Energy -5131.86503717 Eh
One Electron Energy -9225.46572505 Eh
Two Electron Energy 4093.60068788 Eh
Potential Energy -3162.25968885 Eh
Kinetic Energy 1577.90579069 Eh
Virial Ratio 2.00408650
Dispersion correction -0.036553045 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.87291 -26.73895 1.13396
y -10.85194 10.93059 0.07865
z -41.78025 37.58747 -4.19278
μ [Debye] 11.04189

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.35389816 Eh
Final Single Point Energy -1584.3904512
CPCM Dielectric -0.03707938 Eh
Nuclear Repulsion 3547.51113901 Eh
Dispersion correction -0.036553045 Eh

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