GENERAL INFO

Title: Cyenopyrafen_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347746
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 1.363373
O1 C16 1.365379
O2 C20 1.197876
N3 N4 1.322261
N3 C27 1.445048
N3 C15 1.359092
N4 C25 1.324883
N5 C29 1.154636
C6 C7 1.522757
C6 C9 1.533313
C6 C10 1.527130
C6 C8 1.534194
C7 C13 1.392669
C7 C12 1.397744
C8 H32 1.091998
C8 H31 1.090945
C8 H30 1.091812
C9 H33 1.091479
C9 H34 1.091774
C9 H35 1.090652
C10 H36 1.091426
C10 H38 1.091056
C10 H37 1.091490
C11 C21 1.528202
C11 C20 1.514159
C11 C22 1.536988
C11 C23 1.528847
C12 C17 1.382942
C12 H39 1.082901
C13 C18 1.387655
C13 H40 1.081021
C14 C17 1.393545
C14 C18 1.389138
C14 C19 1.475485
C15 C16 1.452870
C15 C24 1.384481
C16 C19 1.348557
C17 H41 1.082449
C18 H42 1.083418
C19 C29 1.421574
C21 H45 1.090564
C21 H43 1.090887
C21 H44 1.089304
C22 H46 1.090716
C22 H48 1.090592
C22 H47 1.090740
C23 H51 1.090256
C23 H49 1.089488
C23 H50 1.092261
C24 C26 1.489285
C24 C25 1.404070
C25 C28 1.487079
C26 H54 1.089181
C26 H53 1.090124
C26 H52 1.092100
C27 H56 1.088699
C27 H57 1.086265
C27 H55 1.086763
C28 H60 1.090939
C28 H58 1.088658
C28 H59 1.091159

Solvation input

CPCM Dielectric -0.03769109Eh

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 -1248.03315894 Eh
Nuclear Repulsion 2879.67587215 Eh
Electronic Energy -4127.70903108 Eh
One Electron Energy -7418.49004531 Eh
Two Electron Energy 3290.78101423 Eh
Potential Energy -2490.40797266 Eh
Kinetic Energy 1242.37481372 Eh
Virial Ratio 2.00455446
Dispersion correction -0.036262702 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.09662 -24.26546 1.83116
y -19.62046 16.38786 -3.23260
z 8.33950 -8.08327 0.25623
μ [Debye] 9.46577

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.03315894 Eh
Final Single Point Energy -1248.06942164
CPCM Dielectric -0.03769109 Eh
Nuclear Repulsion 2879.67587215 Eh
Dispersion correction -0.036262702 Eh

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