GENERAL INFO

Title: Cyenopyrafen_CONF38_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347770
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 1.361533
O1 C20 1.360012
O2 C20 1.196135
N3 C27 1.443122
N3 N4 1.323445
N3 C15 1.355956
N4 C25 1.321933
N5 C29 1.153475
C6 C7 1.524106
C6 C8 1.533780
C6 C9 1.533906
C6 C10 1.527522
C7 C12 1.392333
C7 C13 1.397425
C8 H30 1.091286
C8 H31 1.092321
C8 H32 1.091840
C9 H34 1.090807
C9 H33 1.092159
C9 H35 1.091828
C10 H36 1.091372
C10 H37 1.091650
C10 H38 1.091903
C11 C22 1.529980
C11 C23 1.526627
C11 C20 1.515612
C11 C21 1.537269
C12 C17 1.388776
C12 H39 1.081303
C13 C18 1.382504
C13 H40 1.083033
C14 C18 1.395249
C14 C17 1.390241
C14 C19 1.479503
C15 C16 1.454829
C15 C24 1.383617
C16 C19 1.348649
C17 H41 1.081475
C18 H42 1.083689
C19 C29 1.424593
C21 H44 1.091117
C21 H45 1.091122
C21 H43 1.090988
C22 H47 1.089748
C22 H48 1.091107
C22 H46 1.091575
C23 H50 1.090082
C23 H51 1.090877
C23 H49 1.091375
C24 C25 1.407256
C24 C26 1.486768
C25 C28 1.486932
C26 H53 1.092090
C26 H54 1.089989
C26 H52 1.091278
C27 H56 1.090685
C27 H55 1.087513
C27 H57 1.086632
C28 H58 1.091496
C28 H59 1.091827
C28 H60 1.089190

Solvation input

CPCM Dielectric -0.03365093Eh

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 -1248.04633656 Eh
Nuclear Repulsion 2839.33384191 Eh
Electronic Energy -4087.38017847 Eh
One Electron Energy -7337.64878727 Eh
Two Electron Energy 3250.26860879 Eh
Potential Energy -2490.41074913 Eh
Kinetic Energy 1242.36441257 Eh
Virial Ratio 2.00457348
Dispersion correction -0.034548600 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.76130 -25.16669 2.59461
y -13.12703 10.83098 -2.29604
z 4.60851 -4.78460 -0.17610
μ [Debye] 8.81781

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.04633656 Eh
Final Single Point Energy -1248.08088516
CPCM Dielectric -0.03365093 Eh
Nuclear Repulsion 2839.33384191 Eh
Dispersion correction -0.034548600 Eh

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