GENERAL INFO

Title: Cyenopyrafen_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347748
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 1.362732
O1 C16 1.366041
O2 C20 1.198307
N3 N4 1.321867
N3 C27 1.444943
N3 C15 1.359394
N4 C25 1.324859
N5 C29 1.154683
C6 C7 1.522918
C6 C9 1.533030
C6 C10 1.526953
C6 C8 1.534502
C7 C12 1.392791
C7 C13 1.397730
C8 H31 1.091784
C8 H30 1.092067
C8 H32 1.091014
C9 H35 1.091498
C9 H33 1.091801
C9 H34 1.090525
C10 H36 1.091399
C10 H38 1.091050
C10 H37 1.091555
C11 C21 1.527336
C11 C20 1.514414
C11 C22 1.536687
C11 C23 1.529710
C12 H39 1.081135
C12 C17 1.388151
C13 C18 1.382626
C13 H40 1.082871
C14 C18 1.394113
C14 C17 1.389169
C14 C19 1.475875
C15 C24 1.384693
C15 C16 1.452380
C16 C19 1.348693
C17 H41 1.083401
C18 H42 1.082485
C19 C29 1.421235
C21 H44 1.091069
C21 H43 1.090699
C21 H45 1.089320
C22 H47 1.090443
C22 H46 1.090775
C22 H48 1.090894
C23 H51 1.091990
C23 H50 1.089332
C23 H49 1.090286
C24 C25 1.403912
C24 C26 1.489051
C25 C28 1.486723
C26 H52 1.091990
C26 H53 1.090021
C26 H54 1.089177
C27 H57 1.088629
C27 H55 1.086155
C27 H56 1.086742
C28 H60 1.090961
C28 H58 1.088632
C28 H59 1.091184

Solvation input

CPCM Dielectric -0.03766221Eh

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 -1248.03292346 Eh
Nuclear Repulsion 2880.86894551 Eh
Electronic Energy -4128.90186897 Eh
One Electron Energy -7420.85577690 Eh
Two Electron Energy 3291.95390793 Eh
Potential Energy -2490.40758697 Eh
Kinetic Energy 1242.37466351 Eh
Virial Ratio 2.00455439
Dispersion correction -0.036364344 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.22034 -24.35584 1.86450
y -20.93174 17.71028 -3.22147
z 5.07215 -5.36429 -0.29214
μ [Debye] 9.48998

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.03292346 Eh
Final Single Point Energy -1248.0692878
CPCM Dielectric -0.03766221 Eh
Nuclear Repulsion 2880.86894551 Eh
Dispersion correction -0.036364344 Eh

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