GENERAL INFO

Title: Cyenopyrafen_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347728
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 C16 1.366973
O1 C20 1.365882
O2 C20 1.197376
N3 N4 1.323222
N3 C27 1.444785
N3 C15 1.357845
N4 C25 1.322691
N5 C29 1.154930
C6 C7 1.523395
C6 C10 1.533291
C6 C9 1.527196
C6 C8 1.534180
C7 C13 1.397265
C7 C12 1.393212
C8 H32 1.091863
C8 H31 1.091693
C8 H30 1.091012
C9 H33 1.091521
C9 H34 1.091009
C9 H35 1.091311
C10 H37 1.091365
C10 H38 1.091773
C10 H36 1.090687
C11 C22 1.535135
C11 C20 1.514588
C11 C21 1.525852
C11 C23 1.531788
C12 H39 1.080992
C12 C17 1.387377
C13 C18 1.383504
C13 H40 1.082900
C14 C17 1.389620
C14 C18 1.392903
C14 C19 1.476281
C15 C16 1.451750
C15 C24 1.385844
C16 C19 1.348682
C17 H41 1.083309
C18 H42 1.082491
C19 C29 1.421696
C21 H45 1.090715
C21 H43 1.089950
C21 H44 1.090071
C22 H47 1.090654
C22 H48 1.089565
C22 H46 1.090970
C23 H51 1.090416
C23 H49 1.090798
C23 H50 1.089528
C24 C26 1.486259
C24 C25 1.406706
C25 C28 1.486266
C26 H54 1.091882
C26 H52 1.089953
C26 H53 1.090832
C27 H56 1.088837
C27 H57 1.085759
C27 H55 1.087210
C28 H59 1.091544
C28 H60 1.088675
C28 H58 1.091259

Solvation input

CPCM Dielectric -0.03712064Eh

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 -1248.03491755 Eh
Nuclear Repulsion 2872.95181732 Eh
Electronic Energy -4120.98673487 Eh
One Electron Energy -7405.02766086 Eh
Two Electron Energy 3284.04092598 Eh
Potential Energy -2490.40541636 Eh
Kinetic Energy 1242.37049881 Eh
Virial Ratio 2.00455936
Dispersion correction -0.035869362 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.64620 -24.83731 1.80889
y -13.17960 10.93930 -2.24029
z 11.02727 -8.88798 2.13928
μ [Debye] 9.11777

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.03491755 Eh
Final Single Point Energy -1248.07078691
CPCM Dielectric -0.03712064 Eh
Nuclear Repulsion 2872.95181732 Eh
Dispersion correction -0.035869362 Eh

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