GENERAL INFO

Title: Acynonapyr_CONF141_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348644
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 1.343644
F2 C32 1.335487
F3 C32 1.343512
F4 C33 1.342573
F5 C33 1.337585
F6 C33 1.339357
O7 C20 1.340141
O7 C16 1.431430
O8 N10 1.417631
O8 C21 1.337965
O9 C31 1.420468
O9 C22 1.341527
N10 C12 1.463808
N10 C13 1.464679
N11 C29 1.330169
N11 C21 1.313382
C12 C14 1.536063
C12 H36 1.092521
C12 C17 1.530221
C13 H37 1.091875
C13 C15 1.534561
C13 C18 1.531296
C14 H39 1.092508
C14 C16 1.523793
C14 H38 1.093398
C15 H41 1.093622
C15 H40 1.091846
C15 C16 1.526414
C16 H42 1.091953
C17 H43 1.092006
C17 C19 1.526680
C17 H44 1.092998
C18 H45 1.093106
C18 C19 1.526836
C18 H46 1.091896
C19 H48 1.092177
C19 H47 1.090536
C20 C22 1.414697
C20 C23 1.384034
C21 C24 1.400474
C22 C25 1.379672
C23 C26 1.393846
C23 H49 1.080952
C24 H50 1.081446
C24 C28 1.371912
C25 C27 1.398498
C25 H51 1.082153
C26 C27 1.378778
C26 H52 1.081114
C27 C32 1.491634
C28 H53 1.082104
C28 C30 1.397362
C29 H54 1.083803
C29 C30 1.382875
C30 C33 1.491719
C31 C34 1.511952
C31 H55 1.095901
C31 H56 1.096604
C34 H58 1.093361
C34 H57 1.092812
C34 C35 1.521030
C35 H61 1.090550
C35 H60 1.090523
C35 H59 1.092109

Solvation input

CPCM Dielectric -0.03044594Eh

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 -1864.68061012 Eh
Nuclear Repulsion 3793.78196951 Eh
Electronic Energy -5658.46257964 Eh
One Electron Energy -10106.74099911 Eh
Two Electron Energy 4448.27841948 Eh
Potential Energy -3722.01217113 Eh
Kinetic Energy 1857.33156100 Eh
Virial Ratio 2.00395678
Dispersion correction -0.031025625 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.96203 -14.73481 0.22722
y 34.68357 -33.35044 1.33313
z -3.05878 3.12651 0.06773
μ [Debye] 3.44173

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.68061012 Eh
Final Single Point Energy -1864.71163575
CPCM Dielectric -0.03044594 Eh
Nuclear Repulsion 3793.78196951 Eh
Dispersion correction -0.031025625 Eh

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