GENERAL INFO

Title: Acynonapyr_CONF674_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348608
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C24H26F6N2O3
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 C32 1.336431
F2 C32 1.343815
F3 C32 1.342968
F4 C33 1.341382
F5 C33 1.336555
F6 C33 1.341168
O7 C16 1.427864
O7 C20 1.340149
O8 N10 1.411027
O8 C21 1.343037
O9 C31 1.423394
O9 C22 1.344691
N10 C13 1.466146
N10 C12 1.463774
N11 C29 1.325021
N11 C21 1.317618
C12 C17 1.531864
C12 H36 1.092756
C12 C14 1.532182
C13 C18 1.531846
C13 C15 1.529260
C13 H37 1.093496
C14 H39 1.091916
C14 C16 1.526993
C14 H38 1.093760
C15 H40 1.091951
C15 H41 1.093816
C15 C16 1.521369
C16 H42 1.090979
C17 H43 1.092703
C17 H44 1.093052
C17 C19 1.528940
C18 C19 1.529834
C18 H46 1.092604
C18 H45 1.092945
C19 H48 1.092119
C19 H47 1.090836
C20 C23 1.384596
C20 C22 1.413795
C21 C24 1.396869
C22 C25 1.380367
C23 C26 1.391785
C23 H49 1.080956
C24 H50 1.078157
C24 C28 1.376219
C25 H51 1.082409
C25 C27 1.398010
C26 C27 1.379154
C26 H52 1.080935
C27 C32 1.490933
C28 C30 1.393711
C28 H53 1.082996
C29 C30 1.384181
C29 H54 1.083269
C30 C33 1.489347
C31 C34 1.517711
C31 H55 1.094615
C31 H56 1.091047
C34 H58 1.093093
C34 H57 1.093462
C34 C35 1.521010
C35 H59 1.090515
C35 H60 1.090811
C35 H61 1.092002

Solvation input

CPCM Dielectric -0.03113584Eh

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 -1864.67852295 Eh
Nuclear Repulsion 3775.68805125 Eh
Electronic Energy -5640.36657420 Eh
One Electron Energy -10069.65311593 Eh
Two Electron Energy 4429.28654174 Eh
Potential Energy -3722.03807070 Eh
Kinetic Energy 1857.35954775 Eh
Virial Ratio 2.00394053
Dispersion correction -0.032256394 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.91621 -15.27907 0.63714
y 3.34209 -3.64870 -0.30661
z -8.49880 8.16805 -0.33076
μ [Debye] 1.98416

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.67852295 Eh
Final Single Point Energy -1864.71077934
CPCM Dielectric -0.03113584 Eh
Nuclear Repulsion 3775.68805125 Eh
Dispersion correction -0.032256394 Eh

Report data Creative Commons License
This HTML file Creative Commons License