GENERAL INFO

Title: Cyenopyrafen_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347741
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C24H31N3O2
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
O1 C20 1.364891
O1 C16 1.364462
O2 C20 1.197312
N3 N4 1.321911
N3 C15 1.359190
N3 C27 1.444616
N4 C25 1.324719
N5 C29 1.155176
C6 C9 1.533897
C6 C7 1.522929
C6 C8 1.533371
C6 C10 1.527507
C7 C13 1.392188
C7 C12 1.398570
C8 H31 1.091657
C8 H30 1.091843
C8 H32 1.090875
C9 H34 1.090724
C9 H33 1.091871
C9 H35 1.091909
C10 H38 1.091082
C10 H37 1.091647
C10 H36 1.091550
C11 C21 1.535454
C11 C20 1.513532
C11 C23 1.531414
C11 C22 1.526067
C12 H39 1.082858
C12 C17 1.382528
C13 C18 1.388214
C13 H40 1.081168
C14 C18 1.388888
C14 C17 1.393521
C14 C19 1.475482
C15 C16 1.453552
C15 C24 1.384121
C16 C19 1.347922
C17 H41 1.083367
C18 H42 1.082587
C19 C29 1.421847
C21 H45 1.091069
C21 H43 1.090694
C21 H44 1.089858
C22 H47 1.091038
C22 H48 1.089906
C22 H46 1.090196
C23 H51 1.090611
C23 H50 1.090787
C23 H49 1.089341
C24 C26 1.488821
C24 C25 1.404184
C25 C28 1.486459
C26 H52 1.089426
C26 H54 1.090309
C26 H53 1.091906
C27 H57 1.089089
C27 H55 1.086290
C27 H56 1.087394
C28 H58 1.088686
C28 H59 1.091208
C28 H60 1.090994

Solvation input

CPCM Dielectric -0.03757354Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1248.03330346 Eh
Nuclear Repulsion 2873.26772033 Eh
Electronic Energy -4121.30102379 Eh
One Electron Energy -7405.69350671 Eh
Two Electron Energy 3284.39248292 Eh
Potential Energy -2490.40807284 Eh
Kinetic Energy 1242.37476938 Eh
Virial Ratio 2.00455461
Dispersion correction -0.035782490 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.65837 -23.80921 1.84915
y -20.69311 17.62605 -3.06706
z 1.68842 -2.49095 -0.80253
μ [Debye] 9.32888

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.03330346 Eh
Final Single Point Energy -1248.06908595
CPCM Dielectric -0.03757354 Eh
Nuclear Repulsion 2873.26772033 Eh
Dispersion correction -0.035782490 Eh

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