GENERAL INFO

Title: Cyenopyrafen_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347778
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 C16 1.366273
O1 C20 1.362384
O2 C20 1.196512
N3 N4 1.321413
N3 C27 1.443505
N3 C15 1.357524
N4 C25 1.322016
N5 C29 1.153207
C6 C8 1.533162
C6 C7 1.523739
C6 C9 1.527580
C6 C10 1.534013
C7 C13 1.398081
C7 C12 1.392292
C8 H30 1.091701
C8 H31 1.092164
C8 H32 1.091190
C9 H33 1.091998
C9 H34 1.091308
C9 H35 1.091650
C10 H36 1.092030
C10 H38 1.090958
C10 H37 1.092169
C11 C22 1.531813
C11 C21 1.526002
C11 C20 1.516551
C11 C23 1.535321
C12 C17 1.387963
C12 H39 1.081134
C13 H40 1.082997
C13 C18 1.382802
C14 C18 1.393071
C14 C17 1.389436
C14 C19 1.477205
C15 C16 1.449410
C15 C24 1.386903
C16 C19 1.349225
C17 H41 1.082859
C18 H42 1.083375
C19 C29 1.421122
C21 H45 1.090175
C21 H43 1.091135
C21 H44 1.091051
C22 H46 1.091537
C22 H48 1.089632
C22 H47 1.090745
C23 H49 1.090418
C23 H51 1.091011
C23 H50 1.091503
C24 C26 1.486094
C24 C25 1.407336
C25 C28 1.486832
C26 H53 1.092385
C26 H54 1.090222
C26 H52 1.090963
C27 H57 1.087779
C27 H56 1.086116
C27 H55 1.089917
C28 H59 1.091661
C28 H60 1.089211
C28 H58 1.091403

Solvation input

CPCM Dielectric -0.03139260Eh

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 -1248.04565400 Eh
Nuclear Repulsion 2880.62994639 Eh
Electronic Energy -4128.67560039 Eh
One Electron Energy -7420.28049325 Eh
Two Electron Energy 3291.60489286 Eh
Potential Energy -2490.42586907 Eh
Kinetic Energy 1242.38021507 Eh
Virial Ratio 2.00456015
Dispersion correction -0.036478364 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.34196 -25.57899 1.76297
y -14.25653 11.91901 -2.33751
z 9.68311 -8.02710 1.65601
μ [Debye] 8.54983

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.045654 Eh
Final Single Point Energy -1248.08213236
CPCM Dielectric -0.0313926 Eh
Nuclear Repulsion 2880.62994639 Eh
Dispersion correction -0.036478364 Eh

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