GENERAL INFO

Title: Acynonapyr_CONF769_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348600
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 1.343128
F2 C32 1.336175
F3 C32 1.343615
F4 C33 1.342066
F5 C33 1.336618
F6 C33 1.340413
O7 C16 1.428717
O7 C20 1.341114
O8 N10 1.413376
O8 C21 1.343384
O9 C22 1.341905
O9 C31 1.420657
N10 C13 1.465155
N10 C12 1.464895
N11 C21 1.318597
N11 C29 1.324067
C12 C14 1.530676
C12 H36 1.093054
C12 C17 1.532151
C13 C18 1.532520
C13 C15 1.530424
C13 H37 1.093004
C14 C16 1.527926
C14 H39 1.091652
C14 H38 1.093685
C15 H41 1.093710
C15 C16 1.523661
C15 H40 1.091919
C16 H42 1.091470
C17 H44 1.092779
C17 C19 1.528968
C17 H43 1.092468
C18 H45 1.092819
C18 C19 1.529304
C18 H46 1.092263
C19 H48 1.091986
C19 H47 1.090831
C20 C22 1.414853
C20 C23 1.383106
C21 C24 1.396262
C22 C25 1.380339
C23 C26 1.392577
C23 H49 1.080925
C24 C28 1.377222
C24 H50 1.078435
C25 H51 1.082554
C25 C27 1.399423
C26 H52 1.080779
C26 C27 1.378557
C27 C32 1.490801
C28 H53 1.082916
C28 C30 1.393598
C29 H54 1.083454
C29 C30 1.385032
C30 C33 1.490326
C31 H56 1.096412
C31 H55 1.095703
C31 C34 1.513850
C34 H57 1.092780
C34 H58 1.093333
C34 C35 1.521497
C35 H61 1.090246
C35 H60 1.091942
C35 H59 1.090076

Solvation input

CPCM Dielectric -0.03068346Eh

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 -1864.68128057 Eh
Nuclear Repulsion 3755.10943063 Eh
Electronic Energy -5619.79071119 Eh
One Electron Energy -10028.56287770 Eh
Two Electron Energy 4408.77216651 Eh
Potential Energy -3722.02056492 Eh
Kinetic Energy 1857.33928435 Eh
Virial Ratio 2.00395296
Dispersion correction -0.031212450 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.37033 -16.64429 0.72604
y 26.98248 -26.42931 0.55317
z -9.12746 8.64831 -0.47914
μ [Debye] 2.62028

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.68128057 Eh
Final Single Point Energy -1864.71249302
CPCM Dielectric -0.03068346 Eh
Nuclear Repulsion 3755.10943063 Eh
Dispersion correction -0.031212450 Eh

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