GENERAL INFO

Title: Cyflumetofen_CONF278_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347557
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 1.337376
F2 C27 1.344088
F3 C27 1.332902
O4 C28 1.438644
O4 C21 1.310392
O5 C20 1.195554
O6 C21 1.198292
O7 C31 1.403464
O7 C32 1.406761
N8 C23 1.148706
C9 C10 1.524035
C9 C12 1.533776
C9 C11 1.527895
C9 C13 1.533743
C10 C17 1.391962
C10 C16 1.395690
C11 H35 1.091377
C11 H34 1.091755
C11 H33 1.091741
C12 H37 1.092232
C12 H36 1.091845
C12 H38 1.090967
C13 H40 1.092187
C13 H39 1.091051
C13 H41 1.091827
C14 C15 1.523548
C14 C23 1.460096
C14 C21 1.544245
C14 C20 1.557968
C15 C19 1.388894
C15 C18 1.389467
C16 H42 1.082946
C16 C18 1.384738
C17 H43 1.081015
C17 C19 1.387284
C18 H44 1.082746
C19 H45 1.082482
C20 C22 1.499758
C22 C24 1.397808
C22 C25 1.389375
C24 C26 1.387284
C24 C27 1.499852
C25 C29 1.386718
C25 H46 1.080694
C26 H47 1.081343
C26 C30 1.386329
C28 H48 1.088532
C28 C31 1.507764
C28 H49 1.090175
C29 H50 1.081757
C29 C30 1.383676
C30 H51 1.081496
C31 H52 1.098691
C31 H53 1.098389
C32 H55 1.096202
C32 H54 1.089653
C32 H56 1.096128

Solvation input

CPCM Dielectric -0.03486073Eh

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 -1584.35743203 Eh
Nuclear Repulsion 3437.67088268 Eh
Electronic Energy -5022.02831471 Eh
One Electron Energy -9007.10104913 Eh
Two Electron Energy 3985.07273442 Eh
Potential Energy -3162.25532764 Eh
Kinetic Energy 1577.89789562 Eh
Virial Ratio 2.00409376
Dispersion correction -0.033654130 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.24994 -34.65256 -0.40262
y -23.13214 21.00698 -2.12517
z -17.30539 16.73496 -0.57043
μ [Debye] 5.68581

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.35743203 Eh
Final Single Point Energy -1584.39108616
CPCM Dielectric -0.03486073 Eh
Nuclear Repulsion 3437.67088268 Eh
Dispersion correction -0.033654130 Eh

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