GENERAL INFO

Title: Acynonapyr_CONF533_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348550
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 1.342976
F2 C32 1.343302
F3 C32 1.335844
F4 C33 1.342610
F5 C33 1.340962
F6 C33 1.335561
O7 C20 1.344482
O7 C16 1.433007
O8 N10 1.415941
O8 C21 1.344151
O9 C31 1.423803
O9 C22 1.345516
N10 C12 1.464425
N10 C13 1.461974
N11 C21 1.318828
N11 C29 1.326438
C12 C17 1.531325
C12 H36 1.093004
C12 C14 1.534860
C13 C18 1.530582
C13 H37 1.091777
C13 C15 1.534793
C14 H39 1.092059
C14 H38 1.093537
C14 C16 1.520964
C15 H40 1.092199
C15 C16 1.524812
C15 H41 1.093603
C16 H42 1.090194
C17 H43 1.091380
C17 C19 1.528173
C17 H44 1.092968
C18 H46 1.091569
C18 H45 1.092486
C18 C19 1.527720
C19 H48 1.091697
C19 H47 1.090460
C20 C22 1.413601
C20 C23 1.384447
C21 C24 1.396257
C22 C25 1.380810
C23 C26 1.392593
C23 H49 1.080678
C24 C28 1.375477
C24 H50 1.078120
C25 C27 1.398260
C25 H51 1.082040
C26 H52 1.080706
C26 C27 1.379113
C27 C32 1.491869
C28 H53 1.082475
C28 C30 1.392603
C29 C30 1.383385
C29 H54 1.082850
C30 C33 1.488251
C31 H55 1.096021
C31 C34 1.511375
C31 H56 1.095109
C34 H58 1.092165
C34 C35 1.521089
C34 H57 1.092770
C35 H61 1.089999
C35 H59 1.089822
C35 H60 1.091539

Solvation input

CPCM Dielectric -0.03865296Eh

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 -1864.66859180 Eh
Nuclear Repulsion 3770.74307990 Eh
Electronic Energy -5635.41167170 Eh
One Electron Energy -10060.48249675 Eh
Two Electron Energy 4425.07082505 Eh
Potential Energy -3722.02290102 Eh
Kinetic Energy 1857.35430922 Eh
Virial Ratio 2.00393801
Dispersion correction -0.031304216 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.72814 -15.00631 -0.27817
y 19.25728 -18.14845 1.10883
z -7.23796 5.36822 -1.86974
μ [Debye] 5.57044

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.6685918 Eh
Final Single Point Energy -1864.69989601
CPCM Dielectric -0.03865296 Eh
Nuclear Repulsion 3770.7430799 Eh
Dispersion correction -0.031304216 Eh

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