GENERAL INFO

Title: Cyenopyrafen_CONF62_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347726
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 1.355082
O1 C16 1.366685
O2 C20 1.200781
N3 C15 1.356937
N3 C27 1.443982
N3 N4 1.323654
N4 C25 1.323623
N5 C29 1.154174
C6 C7 1.523181
C6 C10 1.533510
C6 C9 1.527550
C6 C8 1.533138
C7 C13 1.392524
C7 C12 1.397650
C8 H30 1.090970
C8 H32 1.091959
C8 H31 1.091559
C9 H35 1.091366
C9 H33 1.091544
C9 H34 1.091116
C10 H37 1.091446
C10 H38 1.091823
C10 H36 1.090645
C11 C22 1.525881
C11 C23 1.536445
C11 C20 1.510457
C11 C21 1.531205
C12 C17 1.383199
C12 H39 1.082958
C13 H40 1.081092
C13 C18 1.387628
C14 C18 1.390717
C14 C17 1.394663
C14 C19 1.477584
C15 C16 1.456872
C15 C24 1.382249
C16 C19 1.343940
C17 H41 1.081163
C18 H42 1.083595
C19 C29 1.424318
C21 H45 1.089470
C21 H44 1.090538
C21 H43 1.091278
C22 H48 1.090871
C22 H46 1.090164
C22 H47 1.089697
C23 H49 1.090958
C23 H50 1.090199
C23 H51 1.090726
C24 C26 1.488798
C24 C25 1.405888
C25 C28 1.486367
C26 H54 1.091804
C26 H52 1.091298
C26 H53 1.088623
C27 H57 1.088826
C27 H55 1.085545
C27 H56 1.087330
C28 H59 1.088643
C28 H60 1.091520
C28 H58 1.091156

Solvation input

CPCM Dielectric -0.03601904Eh

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 -1248.03510257 Eh
Nuclear Repulsion 2842.72222179 Eh
Electronic Energy -4090.75732436 Eh
One Electron Energy -7344.53960455 Eh
Two Electron Energy 3253.78228019 Eh
Potential Energy -2490.42506079 Eh
Kinetic Energy 1242.38995822 Eh
Virial Ratio 2.00454378
Dispersion correction -0.034509427 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.47197 -22.24084 2.23114
y -15.44109 13.41998 -2.02111
z 12.89031 -10.64000 2.25031
μ [Debye] 9.55350

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.03510257 Eh
Final Single Point Energy -1248.069612
CPCM Dielectric -0.03601904 Eh
Nuclear Repulsion 2842.72222179 Eh
Dispersion correction -0.034509427 Eh

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