GENERAL INFO

Title: Cyenopyrafen_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347771
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 1.362072
O1 C20 1.359313
O2 C20 1.196291
N3 C27 1.443167
N3 N4 1.323479
N3 C15 1.355913
N4 C25 1.321996
N5 C29 1.152977
C6 C10 1.533498
C6 C7 1.523907
C6 C8 1.527759
C6 C9 1.534138
C7 C13 1.392294
C7 C12 1.397386
C8 H32 1.091897
C8 H30 1.091627
C8 H31 1.091422
C9 H35 1.092379
C9 H33 1.091920
C9 H34 1.091345
C10 H37 1.090762
C10 H36 1.091758
C10 H38 1.092109
C11 C22 1.529958
C11 C23 1.526894
C11 C20 1.514805
C11 C21 1.537311
C12 C17 1.383515
C12 H39 1.083008
C13 H40 1.081189
C13 C18 1.387621
C14 C18 1.390526
C14 C17 1.394262
C14 C19 1.479819
C15 C16 1.454457
C15 C24 1.383257
C16 C19 1.347654
C17 H41 1.081631
C18 H42 1.083670
C19 C29 1.424043
C21 H45 1.091130
C21 H43 1.091177
C21 H44 1.090808
C22 H46 1.089741
C22 H47 1.090917
C22 H48 1.091420
C23 H49 1.089879
C23 H50 1.090602
C23 H51 1.091236
C24 C25 1.407151
C24 C26 1.486557
C25 C28 1.486935
C26 H53 1.092120
C26 H54 1.090006
C26 H52 1.091328
C27 H57 1.090571
C27 H56 1.087441
C27 H55 1.086602
C28 H60 1.091444
C28 H58 1.091835
C28 H59 1.089203

Solvation input

CPCM Dielectric -0.03357216Eh

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 -1248.04630486 Eh
Nuclear Repulsion 2844.99961661 Eh
Electronic Energy -4093.04592147 Eh
One Electron Energy -7348.96283594 Eh
Two Electron Energy 3255.91691446 Eh
Potential Energy -2490.42494784 Eh
Kinetic Energy 1242.37864298 Eh
Virial Ratio 2.00456194
Dispersion correction -0.034757085 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.93292 -25.32938 2.60354
y -13.84529 11.48211 -2.36318
z 5.34829 -5.45581 -0.10752
μ [Debye] 8.94142

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.04630486 Eh
Final Single Point Energy -1248.08106194
CPCM Dielectric -0.03357216 Eh
Nuclear Repulsion 2844.99961661 Eh
Dispersion correction -0.034757085 Eh

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