GENERAL INFO

Title: Cyenopyrafen_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347744
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 1.364912
O1 C16 1.365050
O2 C20 1.197337
N3 C15 1.359262
N3 N4 1.321798
N3 C27 1.445025
N4 C25 1.324459
N5 C29 1.154400
C6 C7 1.522894
C6 C10 1.532668
C6 C8 1.527339
C6 C9 1.534701
C7 C12 1.393181
C7 C13 1.397352
C8 H32 1.091332
C8 H30 1.091054
C8 H31 1.091559
C9 H33 1.091806
C9 H35 1.092150
C9 H34 1.091079
C10 H36 1.091563
C10 H38 1.091727
C10 H37 1.090509
C11 C21 1.531179
C11 C22 1.536100
C11 C20 1.513970
C11 C23 1.526104
C12 H39 1.081151
C12 C17 1.387823
C13 C18 1.382733
C13 H40 1.082964
C14 C18 1.393548
C14 C17 1.389286
C14 C19 1.474996
C15 C16 1.453373
C15 C24 1.384001
C16 C19 1.348266
C17 H41 1.083472
C18 H42 1.082572
C19 C29 1.421624
C21 H44 1.090795
C21 H43 1.090793
C21 H45 1.089343
C22 H46 1.090869
C22 H48 1.090740
C22 H47 1.089924
C23 H51 1.091011
C23 H50 1.089998
C23 H49 1.090274
C24 C26 1.488770
C24 C25 1.404309
C25 C28 1.486546
C26 H52 1.089692
C26 H54 1.090517
C26 H53 1.092305
C27 H57 1.089482
C27 H55 1.086854
C27 H56 1.087879
C28 H58 1.088656
C28 H59 1.091175
C28 H60 1.091066

Solvation input

CPCM Dielectric -0.03771866Eh

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 -1248.03315280 Eh
Nuclear Repulsion 2876.21024971 Eh
Electronic Energy -4124.24340251 Eh
One Electron Energy -7411.57064568 Eh
Two Electron Energy 3287.32724317 Eh
Potential Energy -2490.40946225 Eh
Kinetic Energy 1242.37630945 Eh
Virial Ratio 2.00455324
Dispersion correction -0.035973933 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.59509 -23.77631 1.81878
y -21.26775 18.05301 -3.21475
z 2.89510 -3.46901 -0.57391
μ [Debye] 9.50101

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.0331528 Eh
Final Single Point Energy -1248.06912673
CPCM Dielectric -0.03771866 Eh
Nuclear Repulsion 2876.21024971 Eh
Dispersion correction -0.035973933 Eh

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