GENERAL INFO

Title: Acynonapyr_CONF155_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348574
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 1.343227
F2 C32 1.336532
F3 C32 1.343093
F4 C33 1.340538
F5 C33 1.335624
F6 C33 1.343427
O7 C20 1.344170
O7 C16 1.434074
O8 C21 1.339543
O8 N10 1.419044
O9 C31 1.422462
O9 C22 1.346444
N10 C13 1.463662
N10 C12 1.464739
N11 C21 1.313561
N11 C29 1.331879
C12 C14 1.533496
C12 C17 1.530264
C12 H36 1.091595
C13 C15 1.535546
C13 H37 1.091983
C13 C18 1.530137
C14 C16 1.526384
C14 H39 1.092019
C14 H38 1.093469
C15 H41 1.093070
C15 H40 1.092205
C15 C16 1.522237
C16 H42 1.090532
C17 C19 1.526746
C17 H44 1.092755
C17 H43 1.091620
C18 H46 1.091515
C18 H45 1.092672
C18 C19 1.526726
C19 H48 1.091711
C19 H47 1.090404
C20 C23 1.383508
C20 C22 1.414087
C21 C24 1.400715
C22 C25 1.381055
C23 H49 1.080654
C23 C26 1.391596
C24 H50 1.081297
C24 C28 1.370471
C25 H51 1.082510
C25 C27 1.399155
C26 C27 1.379081
C26 H52 1.080533
C27 C32 1.491226
C28 C30 1.397955
C28 H53 1.082149
C29 C30 1.380471
C29 H54 1.083076
C30 C33 1.489587
C31 H55 1.095948
C31 H56 1.096034
C31 C34 1.514372
C34 H58 1.092684
C34 C35 1.521477
C34 H57 1.092789
C35 H60 1.089971
C35 H61 1.091288
C35 H59 1.091133

Solvation input

CPCM Dielectric -0.03664798Eh

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 -1864.66730869 Eh
Nuclear Repulsion 3769.21604725 Eh
Electronic Energy -5633.88335594 Eh
One Electron Energy -10057.70774327 Eh
Two Electron Energy 4423.82438733 Eh
Potential Energy -3722.00044897 Eh
Kinetic Energy 1857.33314028 Eh
Virial Ratio 2.00394876
Dispersion correction -0.030528144 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.21859 -17.98090 0.23769
y 32.40059 -31.22163 1.17895
z -5.26416 4.99277 -0.27139
μ [Debye] 3.13382

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.66730869 Eh
Final Single Point Energy -1864.69783684
CPCM Dielectric -0.03664798 Eh
Nuclear Repulsion 3769.21604725 Eh
Dispersion correction -0.030528144 Eh

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