GENERAL INFO

Title: Cyflumetofen_CONF554_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347507
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 1.334796
F2 C27 1.339857
F3 C27 1.338258
O4 C21 1.311988
O4 C28 1.439582
O5 C20 1.199769
O6 C21 1.195911
O7 C31 1.403457
O7 C32 1.405443
N8 C23 1.148637
C9 C13 1.533874
C9 C10 1.523903
C9 C12 1.534180
C9 C11 1.527488
C10 C17 1.390445
C10 C16 1.397683
C11 H34 1.091422
C11 H35 1.091826
C11 H33 1.091749
C12 H37 1.091912
C12 H36 1.091152
C12 H38 1.092308
C13 H39 1.091014
C13 H40 1.092227
C13 H41 1.091824
C14 C21 1.546285
C14 C15 1.523028
C14 C20 1.556716
C14 C23 1.458638
C15 C19 1.385548
C15 C18 1.394004
C16 H42 1.082869
C16 C18 1.382126
C17 C19 1.389939
C17 H43 1.081106
C18 H44 1.082195
C19 H45 1.082640
C20 C22 1.493810
C22 C24 1.402055
C22 C25 1.390330
C24 C26 1.386309
C24 C27 1.503423
C25 C29 1.387125
C25 H46 1.080807
C26 C30 1.388008
C26 H47 1.081071
C28 H49 1.090489
C28 H48 1.089241
C28 C31 1.507975
C29 C30 1.382568
C29 H50 1.081849
C30 H51 1.081679
C31 H52 1.098490
C31 H53 1.100031
C32 H56 1.090041
C32 H55 1.097273
C32 H54 1.097187

Solvation input

CPCM Dielectric -0.03727132Eh

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 -1584.36025408 Eh
Nuclear Repulsion 3438.91715819 Eh
Electronic Energy -5023.27741227 Eh
One Electron Energy -9009.48886148 Eh
Two Electron Energy 3986.21144921 Eh
Potential Energy -3162.23434374 Eh
Kinetic Energy 1577.87408966 Eh
Virial Ratio 2.00411070
Dispersion correction -0.033058827 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 54.68739 -53.00234 1.68506
y 3.55463 -2.07864 1.47599
z -6.51791 6.90481 0.38690
μ [Debye] 5.77813

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.36025408 Eh
Final Single Point Energy -1584.3933129
CPCM Dielectric -0.03727132 Eh
Nuclear Repulsion 3438.91715819 Eh
Dispersion correction -0.033058827 Eh

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