GENERAL INFO

Title: Cyenopyrafen_CONF39_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347769
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 1.361358
O1 C20 1.359975
O2 C20 1.196242
N3 C27 1.443096
N3 N4 1.323468
N3 C15 1.355782
N4 C25 1.321945
N5 C29 1.152906
C6 C7 1.524182
C6 C9 1.533870
C6 C10 1.534032
C6 C8 1.527676
C7 C12 1.392511
C7 C13 1.397391
C8 H30 1.091394
C8 H32 1.091631
C8 H31 1.091903
C9 H35 1.091211
C9 H33 1.092301
C9 H34 1.091842
C10 H37 1.090871
C10 H38 1.092097
C10 H36 1.091732
C11 C23 1.530052
C11 C20 1.515118
C11 C21 1.526865
C11 C22 1.537213
C12 C17 1.388868
C12 H39 1.081346
C13 C18 1.382425
C13 H40 1.082980
C14 C18 1.395307
C14 C17 1.390232
C14 C19 1.479625
C15 C16 1.454927
C15 C24 1.383249
C16 C19 1.348092
C17 H41 1.081552
C18 H42 1.083624
C19 C29 1.424345
C21 H43 1.090565
C21 H45 1.089676
C21 H44 1.091237
C22 H47 1.091111
C22 H46 1.091223
C22 H48 1.090827
C23 H49 1.089746
C23 H51 1.090849
C23 H50 1.091208
C24 C26 1.486597
C24 C25 1.407197
C25 C28 1.486985
C26 H54 1.092183
C26 H52 1.090015
C26 H53 1.091330
C27 H56 1.090592
C27 H55 1.087364
C27 H57 1.086621
C28 H59 1.091797
C28 H60 1.089215
C28 H58 1.091440

Solvation input

CPCM Dielectric -0.03358422Eh

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 -1248.04635027 Eh
Nuclear Repulsion 2840.65498232 Eh
Electronic Energy -4088.70133259 Eh
One Electron Energy -7340.29982802 Eh
Two Electron Energy 3251.59849543 Eh
Potential Energy -2490.41973572 Eh
Kinetic Energy 1242.37338545 Eh
Virial Ratio 2.00456623
Dispersion correction -0.034586205 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.53297 -24.95268 2.58029
y -12.97576 10.65347 -2.32229
z 6.30971 -6.29500 0.01471
μ [Debye] 8.82380

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.04635027 Eh
Final Single Point Energy -1248.08093647
CPCM Dielectric -0.03358422 Eh
Nuclear Repulsion 2840.65498232 Eh
Dispersion correction -0.034586205 Eh

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