GENERAL INFO

Title: Acynonapyr_CONF347_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348562
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 1.343495
F2 C32 1.336221
F3 C32 1.342825
F4 C33 1.335492
F5 C33 1.340604
F6 C33 1.342562
O7 C20 1.344925
O7 C16 1.431150
O8 N10 1.417998
O8 C21 1.339872
O9 C22 1.344527
O9 C31 1.423062
N10 C13 1.467888
N10 C12 1.465158
N11 C29 1.331177
N11 C21 1.312540
C12 H36 1.092191
C12 C17 1.531642
C12 C14 1.530787
C13 C18 1.531546
C13 H37 1.092061
C13 C15 1.529700
C14 H38 1.093376
C14 H39 1.091475
C14 C16 1.527319
C15 H40 1.091552
C15 H41 1.093466
C15 C16 1.522223
C16 H42 1.090914
C17 C19 1.528544
C17 H43 1.092149
C17 H44 1.092522
C18 H46 1.092162
C18 H45 1.092650
C18 C19 1.529394
C19 H48 1.091807
C19 H47 1.090523
C20 C23 1.383247
C20 C22 1.413611
C21 C24 1.401626
C22 C25 1.380734
C23 C26 1.392657
C23 H49 1.080894
C24 C28 1.371185
C24 H50 1.081237
C25 H51 1.082484
C25 C27 1.399175
C26 H52 1.080626
C26 C27 1.379512
C27 C32 1.492261
C28 C30 1.398951
C28 H53 1.082717
C29 C30 1.379731
C29 H54 1.082306
C30 C33 1.489593
C31 C34 1.512784
C31 H56 1.095095
C31 H55 1.095946
C34 H58 1.092347
C34 C35 1.521565
C34 H57 1.093019
C35 H60 1.090111
C35 H61 1.090064
C35 H59 1.091465

Solvation input

CPCM Dielectric -0.03674463Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1864.66566054 Eh
Nuclear Repulsion 3761.37066404 Eh
Electronic Energy -5626.03632458 Eh
One Electron Energy -10042.27453787 Eh
Two Electron Energy 4416.23821329 Eh
Potential Energy -3722.00131932 Eh
Kinetic Energy 1857.33565878 Eh
Virial Ratio 2.00394651
Dispersion correction -0.031024274 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.16017 -11.64981 -0.48964
y 13.18115 -11.87142 1.30973
z -5.39706 6.23019 0.83313
μ [Debye] 4.13716

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.66566054 Eh
Final Single Point Energy -1864.69668482
CPCM Dielectric -0.03674463 Eh
Nuclear Repulsion 3761.37066404 Eh
Dispersion correction -0.031024274 Eh

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