GENERAL INFO

Title: Acynonapyr_CONF140_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348645
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 1.336933
F2 C32 1.343550
F3 C32 1.342799
F4 C33 1.341422
F5 C33 1.341909
F6 C33 1.336979
O7 C20 1.339845
O7 C16 1.430368
O8 N10 1.417965
O8 C21 1.338827
O9 C22 1.342036
O9 C31 1.420088
N10 C12 1.463238
N10 C13 1.460896
N11 C29 1.329153
N11 C21 1.313177
C12 C17 1.531450
C12 H36 1.091898
C12 C14 1.532478
C13 C18 1.530944
C13 H37 1.092542
C13 C15 1.536575
C14 H39 1.092434
C14 H38 1.093684
C14 C16 1.521981
C15 H40 1.092897
C15 C16 1.526285
C15 H41 1.093666
C16 H42 1.090884
C17 H43 1.091896
C17 C19 1.527418
C17 H44 1.093190
C18 H46 1.092049
C18 H45 1.092957
C18 C19 1.526859
C19 H48 1.092105
C19 H47 1.090720
C20 C23 1.383729
C20 C22 1.415149
C21 C24 1.401246
C22 C25 1.380000
C23 C26 1.393311
C23 H49 1.081074
C24 C28 1.371856
C24 H50 1.081667
C25 C27 1.399614
C25 H51 1.082338
C26 H52 1.080885
C26 C27 1.379287
C27 C32 1.492247
C28 H53 1.082981
C28 C30 1.398692
C29 H54 1.083131
C29 C30 1.380802
C30 C33 1.489619
C31 H56 1.095797
C31 C34 1.513248
C31 H55 1.096510
C34 H58 1.092881
C34 H57 1.093356
C34 C35 1.521406
C35 H61 1.091867
C35 H59 1.090295
C35 H60 1.090502

Solvation input

CPCM Dielectric -0.03041268Eh

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 -1864.68071749 Eh
Nuclear Repulsion 3779.87489936 Eh
Electronic Energy -5644.55561685 Eh
One Electron Energy -10078.95263332 Eh
Two Electron Energy 4434.39701648 Eh
Potential Energy -3722.01632134 Eh
Kinetic Energy 1857.33560385 Eh
Virial Ratio 2.00395465
Dispersion correction -0.031015322 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.39576 -12.35359 0.04216
y 12.09753 -12.09783 -0.00029
z -1.95928 1.91528 -0.04399
μ [Debye] 0.15489

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.68071749 Eh
Final Single Point Energy -1864.71173281
CPCM Dielectric -0.03041268 Eh
Nuclear Repulsion 3779.87489936 Eh
Dispersion correction -0.031015322 Eh

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