GENERAL INFO

Title: Cyenopyrafen_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347767
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 1.354267
O1 C16 1.366517
O2 C20 1.199682
N3 C15 1.356028
N3 C27 1.443457
N3 N4 1.322464
N4 C25 1.323132
N5 C29 1.152312
C6 C7 1.524130
C6 C9 1.533808
C6 C10 1.533772
C6 C8 1.528031
C7 C13 1.397823
C7 C12 1.392864
C8 H30 1.091363
C8 H32 1.091636
C8 H31 1.091856
C9 H35 1.091195
C9 H33 1.092223
C9 H34 1.091673
C10 H36 1.091805
C10 H37 1.090952
C10 H38 1.092100
C11 C23 1.528210
C11 C21 1.537006
C11 C20 1.513729
C11 C22 1.528890
C12 H39 1.081279
C12 C17 1.387874
C13 C18 1.383050
C13 H40 1.083083
C14 C18 1.394140
C14 C17 1.390084
C14 C19 1.477506
C15 C16 1.455320
C15 C24 1.383488
C16 C19 1.345358
C17 H41 1.082754
C18 H42 1.083693
C19 C29 1.423625
C21 H45 1.090816
C21 H43 1.091262
C21 H44 1.091163
C22 H46 1.090794
C22 H48 1.089886
C22 H47 1.091618
C23 H50 1.091239
C23 H49 1.089873
C23 H51 1.088996
C24 C26 1.489277
C24 C25 1.406795
C25 C28 1.487467
C26 H52 1.092467
C26 H53 1.091557
C26 H54 1.089270
C27 H55 1.089504
C27 H56 1.086236
C27 H57 1.087717
C28 H58 1.089136
C28 H59 1.091808
C28 H60 1.091560

Solvation input

CPCM Dielectric -0.03075243Eh

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 -1248.04806283 Eh
Nuclear Repulsion 2843.03304951 Eh
Electronic Energy -4091.08111233 Eh
One Electron Energy -7345.08459867 Eh
Two Electron Energy 3254.00348634 Eh
Potential Energy -2490.41931772 Eh
Kinetic Energy 1242.37125489 Eh
Virial Ratio 2.00456933
Dispersion correction -0.034587376 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.20871 -22.93888 2.26983
y -14.74341 12.86631 -1.87710
z 13.42369 -11.41983 2.00386
μ [Debye] 9.05503

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.04806283 Eh
Final Single Point Energy -1248.0826502
CPCM Dielectric -0.03075243 Eh
Nuclear Repulsion 2843.03304951 Eh
Dispersion correction -0.034587376 Eh

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