GENERAL INFO

Title: Acynonapyr_CONF125_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348651
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 1.336809
F2 C32 1.342720
F3 C32 1.343601
F4 C33 1.335463
F5 C33 1.342842
F6 C33 1.340319
O7 C20 1.340565
O7 C16 1.431536
O8 C21 1.338278
O8 N10 1.417966
O9 C31 1.420818
O9 C22 1.341745
N10 C12 1.462666
N10 C13 1.465084
N11 C21 1.312506
N11 C29 1.330732
C12 C17 1.530725
C12 H36 1.092504
C12 C14 1.537219
C13 C15 1.533139
C13 C18 1.531552
C13 H37 1.091927
C14 H39 1.092418
C14 C16 1.526721
C14 H38 1.093477
C15 H40 1.092482
C15 H41 1.093474
C15 C16 1.521412
C16 H42 1.091274
C17 H43 1.092123
C17 C19 1.526259
C17 H44 1.092911
C18 H46 1.092027
C18 H45 1.093210
C18 C19 1.526560
C19 H48 1.092129
C19 H47 1.090779
C20 C23 1.383782
C20 C22 1.414913
C21 C24 1.401507
C22 C25 1.380996
C23 H49 1.080642
C23 C26 1.391656
C24 H50 1.081518
C24 C28 1.371300
C25 H51 1.082480
C25 C27 1.399165
C26 H52 1.080683
C26 C27 1.378361
C27 C32 1.490931
C28 H53 1.082641
C28 C30 1.398708
C29 C30 1.381372
C29 H54 1.083271
C30 C33 1.490891
C31 H55 1.095749
C31 C34 1.513212
C31 H56 1.096588
C34 H57 1.092854
C34 C35 1.521016
C34 H58 1.093353
C35 H61 1.090392
C35 H60 1.090666
C35 H59 1.091833

Solvation input

CPCM Dielectric -0.03049952Eh

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 -1864.68103932 Eh
Nuclear Repulsion 3781.60608300 Eh
Electronic Energy -5646.28712232 Eh
One Electron Energy -10082.35476309 Eh
Two Electron Energy 4436.06764077 Eh
Potential Energy -3722.01945087 Eh
Kinetic Energy 1857.33841154 Eh
Virial Ratio 2.00395331
Dispersion correction -0.031005781 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.84078 -12.71820 0.12258
y 8.67363 -8.56185 0.11179
z -13.92043 13.84926 -0.07117
μ [Debye] 0.45885

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.68103932 Eh
Final Single Point Energy -1864.7120451
CPCM Dielectric -0.03049952 Eh
Nuclear Repulsion 3781.606083 Eh
Dispersion correction -0.031005781 Eh

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