GENERAL INFO

Title: Acynonapyr_CONF456_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348618
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 1.343877
F2 C32 1.343214
F3 C32 1.336261
F4 C33 1.340976
F5 C33 1.342427
F6 C33 1.336076
O7 C16 1.430201
O7 C20 1.340864
O8 C21 1.344311
O8 N10 1.412148
O9 C31 1.422428
O9 C22 1.343650
N10 C12 1.462655
N10 C13 1.461534
N11 C21 1.317936
N11 C29 1.324876
C12 C14 1.534479
C12 H36 1.092966
C12 C17 1.531337
C13 C15 1.536253
C13 C18 1.531558
C13 H37 1.092531
C14 H38 1.093599
C14 H39 1.092514
C14 C16 1.522141
C15 H40 1.092580
C15 C16 1.525712
C15 H41 1.093734
C16 H42 1.090702
C17 H43 1.091888
C17 C19 1.527732
C17 H44 1.093268
C18 H46 1.091914
C18 H45 1.093001
C18 C19 1.527408
C19 H48 1.092083
C19 H47 1.090440
C20 C22 1.414947
C20 C23 1.384778
C21 C24 1.396595
C22 C25 1.380484
C23 C26 1.392980
C23 H49 1.081113
C24 C28 1.376757
C24 H50 1.078259
C25 C27 1.398284
C25 H51 1.081947
C26 C27 1.379169
C26 H52 1.081035
C27 C32 1.491993
C28 H53 1.082616
C28 C30 1.393144
C29 C30 1.384909
C29 H54 1.083445
C30 C33 1.490346
C31 H56 1.091017
C31 C34 1.518753
C31 H55 1.095101
C34 C35 1.520458
C34 H57 1.093371
C34 H58 1.092461
C35 H61 1.090394
C35 H60 1.091801
C35 H59 1.090658

Solvation input

CPCM Dielectric -0.03229191Eh

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 -1864.67971767 Eh
Nuclear Repulsion 3772.75668891 Eh
Electronic Energy -5637.43640657 Eh
One Electron Energy -10064.37212957 Eh
Two Electron Energy 4426.93572299 Eh
Potential Energy -3722.01723282 Eh
Kinetic Energy 1857.33751515 Eh
Virial Ratio 2.00395308
Dispersion correction -0.032045496 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.07457 -21.23308 -0.15851
y 27.02062 -25.64246 1.37816
z -7.69297 6.00682 -1.68615
μ [Debye] 5.54994

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.67971767 Eh
Final Single Point Energy -1864.71176316
CPCM Dielectric -0.03229191 Eh
Nuclear Repulsion 3772.75668891 Eh
Dispersion correction -0.032045496 Eh

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