GENERAL INFO

Title: Cyenopyrafen_CONF57_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347761
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 1.358245
O1 C16 1.368965
O2 C20 1.197757
N3 C27 1.444369
N3 N4 1.321874
N3 C15 1.357925
N4 C25 1.322761
N5 C29 1.152419
C6 C7 1.523628
C6 C8 1.533710
C6 C10 1.527603
C6 C9 1.534231
C7 C13 1.392555
C7 C12 1.397423
C8 H32 1.091727
C8 H31 1.092179
C8 H30 1.090891
C9 H33 1.091969
C9 H34 1.092235
C9 H35 1.091179
C10 H38 1.091790
C10 H37 1.091369
C10 H36 1.091653
C11 C21 1.536065
C11 C20 1.513743
C11 C23 1.525730
C11 C22 1.530969
C12 H39 1.083026
C12 C17 1.383417
C13 H40 1.081226
C13 C18 1.387680
C14 C17 1.392540
C14 C18 1.389011
C14 C19 1.478966
C15 C24 1.382725
C15 C16 1.456235
C16 C19 1.342707
C17 H41 1.082208
C18 H42 1.083640
C19 C29 1.423683
C21 H45 1.090745
C21 H43 1.091038
C21 H44 1.091434
C22 H46 1.091340
C22 H48 1.091056
C22 H47 1.089737
C23 H50 1.090012
C23 H49 1.091246
C23 H51 1.090703
C24 C25 1.406496
C24 C26 1.488953
C25 C28 1.487052
C26 H53 1.088890
C26 H54 1.092026
C26 H52 1.091545
C27 H55 1.086040
C27 H57 1.089089
C27 H56 1.087398
C28 H58 1.091519
C28 H59 1.089185
C28 H60 1.091772

Solvation input

CPCM Dielectric -0.03010579Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1248.04580154 Eh
Nuclear Repulsion 2862.96038616 Eh
Electronic Energy -4111.00618771 Eh
One Electron Energy -7385.08264659 Eh
Two Electron Energy 3274.07645888 Eh
Potential Energy -2490.43146604 Eh
Kinetic Energy 1242.38566450 Eh
Virial Ratio 2.00455586
Dispersion correction -0.035072682 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.93874 -23.12114 1.81760
y -18.00556 15.74548 -2.26007
z 11.07872 -9.15152 1.92720
μ [Debye] 8.85105

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.04580154 Eh
Final Single Point Energy -1248.08087423
CPCM Dielectric -0.03010579 Eh
Nuclear Repulsion 2862.96038616 Eh
Dispersion correction -0.035072682 Eh

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