GENERAL INFO

Title: Cyenopyrafen_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347781
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 1.366402
O1 C20 1.364581
O2 C20 1.195830
N3 C27 1.443471
N3 N4 1.322214
N3 C15 1.357151
N4 C25 1.321908
N5 C29 1.153101
C6 C7 1.523789
C6 C10 1.533275
C6 C9 1.534109
C6 C8 1.527251
C7 C13 1.391764
C7 C12 1.398713
C8 H31 1.092020
C8 H32 1.091381
C8 H30 1.091667
C9 H35 1.091991
C9 H33 1.090809
C9 H34 1.092188
C10 H37 1.092362
C10 H36 1.091293
C10 H38 1.091805
C11 C21 1.526351
C11 C20 1.515928
C11 C22 1.530299
C11 C23 1.535745
C12 H39 1.082964
C12 C17 1.382103
C13 C18 1.388405
C13 H40 1.081264
C14 C17 1.393475
C14 C18 1.388536
C14 C19 1.476464
C15 C16 1.451843
C15 C24 1.385768
C16 C19 1.347279
C17 H41 1.083406
C18 H42 1.082849
C19 C29 1.422894
C21 H44 1.090053
C21 H43 1.090680
C21 H45 1.091110
C22 H46 1.090906
C22 H47 1.089405
C22 H48 1.091433
C23 H50 1.090093
C23 H49 1.091282
C23 H51 1.091008
C24 C25 1.407682
C24 C26 1.486416
C25 C28 1.487023
C26 H54 1.092432
C26 H52 1.090176
C26 H53 1.091078
C27 H55 1.089922
C27 H56 1.086199
C27 H57 1.087842
C28 H59 1.089214
C28 H58 1.091766
C28 H60 1.091503

Solvation input

CPCM Dielectric -0.03168400Eh

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 -1248.04646375 Eh
Nuclear Repulsion 2866.39345996 Eh
Electronic Energy -4114.43992371 Eh
One Electron Energy -7391.90410605 Eh
Two Electron Energy 3277.46418234 Eh
Potential Energy -2490.42298119 Eh
Kinetic Energy 1242.37651744 Eh
Virial Ratio 2.00456379
Dispersion correction -0.035713735 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.67169 -24.90633 1.76536
y -12.24954 10.16658 -2.08296
z 10.95241 -9.01630 1.93611
μ [Debye] 8.50791

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.04646375 Eh
Final Single Point Energy -1248.08217749
CPCM Dielectric -0.031684 Eh
Nuclear Repulsion 2866.39345996 Eh
Dispersion correction -0.035713735 Eh

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