GENERAL INFO

Title: Acynonapyr_CONF174_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348569
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 1.335420
F2 C32 1.343808
F3 C32 1.343122
F4 C33 1.340690
F5 C33 1.336123
F6 C33 1.342396
O7 C20 1.343529
O7 C16 1.433293
O8 N10 1.420594
O8 C21 1.337263
O9 C31 1.423170
O9 C22 1.345064
N10 C13 1.466983
N10 C12 1.464298
N11 C29 1.331511
N11 C21 1.312934
C12 C14 1.535185
C12 H36 1.092009
C12 C17 1.529522
C13 C18 1.529397
C13 H37 1.091037
C13 C15 1.532155
C14 H39 1.092048
C14 C16 1.523023
C14 H38 1.092896
C15 H41 1.093334
C15 H40 1.091693
C15 C16 1.526407
C16 H42 1.091451
C17 H43 1.091557
C17 C19 1.526208
C17 H44 1.092718
C18 H45 1.092874
C18 C19 1.525600
C18 H46 1.091515
C19 H48 1.091706
C19 H47 1.090375
C20 C22 1.413421
C20 C23 1.384130
C21 C24 1.401698
C22 C25 1.379583
C23 C26 1.392733
C23 H49 1.080658
C24 C28 1.370259
C24 H50 1.081205
C25 C27 1.397787
C25 H51 1.081972
C26 C27 1.378658
C26 H52 1.080848
C27 C32 1.489992
C28 C30 1.398636
C28 H53 1.082531
C29 H54 1.082424
C29 C30 1.379071
C30 C33 1.487799
C31 C34 1.511422
C31 H55 1.095140
C31 H56 1.096053
C34 H58 1.092942
C34 H57 1.092330
C34 C35 1.521013
C35 H59 1.090078
C35 H61 1.089974
C35 H60 1.091566

Solvation input

CPCM Dielectric -0.03625444Eh

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 -1864.66669894 Eh
Nuclear Repulsion 3816.94218443 Eh
Electronic Energy -5681.60888337 Eh
One Electron Energy -10153.16535965 Eh
Two Electron Energy 4471.55647628 Eh
Potential Energy -3722.04336287 Eh
Kinetic Energy 1857.37666392 Eh
Virial Ratio 2.00392491
Dispersion correction -0.031219722 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.94851 -12.61583 0.33268
y 36.69387 -35.43847 1.25540
z -3.42756 3.43574 0.00817
μ [Debye] 3.30119

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.66669894 Eh
Final Single Point Energy -1864.69791866
CPCM Dielectric -0.03625444 Eh
Nuclear Repulsion 3816.94218443 Eh
Dispersion correction -0.031219722 Eh

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