GENERAL INFO

Title: Acynonapyr_CONF499_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348552
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 1.343439
F2 C32 1.343224
F3 C32 1.336032
F4 C33 1.339464
F5 C33 1.335960
F6 C33 1.342157
O7 C16 1.433085
O7 C20 1.342339
O8 C21 1.344422
O8 N10 1.414914
O9 C22 1.344286
O9 C31 1.422817
N10 C12 1.463656
N10 C13 1.463315
N11 C21 1.319527
N11 C29 1.325606
C12 C17 1.530608
C12 H36 1.092359
C12 C14 1.533321
C13 C15 1.535913
C13 H37 1.092540
C13 C18 1.530387
C14 H38 1.093452
C14 H39 1.092059
C14 C16 1.523486
C15 H40 1.091809
C15 C16 1.526285
C15 H41 1.093364
C16 H42 1.091579
C17 H43 1.091596
C17 C19 1.527041
C17 H44 1.092803
C18 H46 1.091684
C18 H45 1.092813
C18 C19 1.526973
C19 H48 1.091578
C19 H47 1.090505
C20 C22 1.414130
C20 C23 1.383258
C21 C24 1.395103
C22 C25 1.379834
C23 C26 1.393914
C23 H49 1.080931
C24 H50 1.077461
C24 C28 1.376593
C25 C27 1.399267
C25 H51 1.082226
C26 C27 1.379554
C26 H52 1.080861
C27 C32 1.492070
C28 H53 1.082495
C28 C30 1.392314
C29 C30 1.383786
C29 H54 1.082930
C30 C33 1.488731
C31 C34 1.512166
C31 H55 1.095195
C31 H56 1.096026
C34 H58 1.093031
C34 H57 1.092269
C34 C35 1.521569
C35 H60 1.089896
C35 H61 1.090024
C35 H59 1.091324

Solvation input

CPCM Dielectric -0.03788492Eh

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 -1864.66796290 Eh
Nuclear Repulsion 3778.32209744 Eh
Electronic Energy -5642.99006033 Eh
One Electron Energy -10075.88474252 Eh
Two Electron Energy 4432.89468219 Eh
Potential Energy -3722.02076872 Eh
Kinetic Energy 1857.35280583 Eh
Virial Ratio 2.00393849
Dispersion correction -0.031234544 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.70246 -13.11598 -0.41352
y 23.80922 -22.86085 0.94837
z -9.69320 7.61101 -2.08220
μ [Debye] 5.90986

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.6679629 Eh
Final Single Point Energy -1864.69919744
CPCM Dielectric -0.03788492 Eh
Nuclear Repulsion 3778.32209744 Eh
Dispersion correction -0.031234544 Eh

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