GENERAL INFO

Title: Acynonapyr_CONF174_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348631
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 1.336024
F2 C32 1.343450
F3 C32 1.343309
F4 C33 1.340300
F5 C33 1.336269
F6 C33 1.342997
O7 C20 1.340805
O7 C16 1.430289
O8 N10 1.418978
O8 C21 1.335363
O9 C31 1.419634
O9 C22 1.341015
N10 C12 1.462556
N10 C13 1.465111
N11 C29 1.330040
N11 C21 1.312561
C12 C14 1.535859
C12 H36 1.092523
C12 C17 1.530376
C13 H37 1.091673
C13 C15 1.532886
C13 C18 1.530270
C14 H39 1.092404
C14 C16 1.522909
C14 H38 1.093311
C15 H41 1.093736
C15 H40 1.091964
C15 C16 1.526829
C16 H42 1.091753
C17 H43 1.091907
C17 C19 1.526976
C17 H44 1.092995
C18 H45 1.093115
C18 C19 1.526194
C18 H46 1.091881
C19 H48 1.092127
C19 H47 1.090622
C20 C22 1.414028
C20 C23 1.383533
C21 C24 1.402002
C22 C25 1.379763
C23 C26 1.392566
C23 H49 1.080836
C24 H50 1.081585
C24 C28 1.370410
C25 C27 1.399125
C25 H51 1.082497
C26 C27 1.378585
C26 H52 1.080958
C27 C32 1.490608
C28 H53 1.082806
C28 C30 1.398702
C29 H54 1.083194
C29 C30 1.380500
C30 C33 1.488218
C31 C34 1.513453
C31 H55 1.095856
C31 H56 1.096662
C34 H58 1.093475
C34 H57 1.092672
C34 C35 1.521694
C35 H59 1.090548
C35 H61 1.090561
C35 H60 1.091914

Solvation input

CPCM Dielectric -0.03035003Eh

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 -1864.68051355 Eh
Nuclear Repulsion 3817.48372262 Eh
Electronic Energy -5682.16423618 Eh
One Electron Energy -10154.10432312 Eh
Two Electron Energy 4471.94008695 Eh
Potential Energy -3722.05082697 Eh
Kinetic Energy 1857.37031341 Eh
Virial Ratio 2.00393578
Dispersion correction -0.031301061 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.71330 -12.52290 0.19040
y 36.93119 -35.57192 1.35927
z -2.83324 2.91330 0.08006
μ [Debye] 3.49465

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.68051355 Eh
Final Single Point Energy -1864.71181461
CPCM Dielectric -0.03035003 Eh
Nuclear Repulsion 3817.48372262 Eh
Dispersion correction -0.031301061 Eh

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