GENERAL INFO

Title: Cyenopyrafen_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347751
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 1.365177
O1 C20 1.366100
O2 C20 1.195304
N3 C27 1.443418
N3 N4 1.321963
N3 C15 1.357130
N4 C25 1.321870
N5 C29 1.153196
C6 C7 1.523866
C6 C8 1.533470
C6 C10 1.534288
C6 C9 1.527680
C7 C13 1.391856
C7 C12 1.398395
C8 H31 1.091202
C8 H32 1.091754
C8 H30 1.092234
C9 H35 1.091974
C9 H33 1.091387
C9 H34 1.091679
C10 H36 1.091005
C10 H38 1.092184
C10 H37 1.092015
C11 C20 1.515184
C11 C21 1.535489
C11 C22 1.530949
C11 C23 1.526222
C12 H39 1.082961
C12 C17 1.382100
C13 C18 1.388742
C13 H40 1.081270
C14 C17 1.393572
C14 C18 1.388476
C14 C19 1.476787
C15 C16 1.452397
C15 C24 1.386123
C16 C19 1.348798
C17 H41 1.083378
C18 H42 1.082816
C19 C29 1.422639
C21 H43 1.091087
C21 H45 1.090224
C21 H44 1.091261
C22 H48 1.090717
C22 H47 1.091077
C22 H46 1.089743
C23 H51 1.091249
C23 H49 1.090181
C23 H50 1.090715
C24 C26 1.486214
C24 C25 1.407359
C25 C28 1.486964
C26 H52 1.092431
C26 H53 1.090041
C26 H54 1.091140
C27 H57 1.089511
C27 H55 1.086320
C27 H56 1.087816
C28 H60 1.091671
C28 H58 1.089257
C28 H59 1.091557

Solvation input

CPCM Dielectric -0.03143699Eh

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 -1248.04660009 Eh
Nuclear Repulsion 2871.61290531 Eh
Electronic Energy -4119.65950541 Eh
One Electron Energy -7402.33438865 Eh
Two Electron Energy 3282.67488325 Eh
Potential Energy -2490.41841112 Eh
Kinetic Energy 1242.37181103 Eh
Virial Ratio 2.00456771
Dispersion correction -0.035756132 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.48715 -24.77342 1.71373
y -14.12121 11.72770 -2.39352
z 9.41029 -7.77181 1.63849
μ [Debye] 8.56342

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.04660009 Eh
Final Single Point Energy -1248.08235623
CPCM Dielectric -0.03143699 Eh
Nuclear Repulsion 2871.61290531 Eh
Dispersion correction -0.035756132 Eh

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