GENERAL INFO

Title: Isocycloseram_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348354
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C23H19Cl2F4N3O4
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
Cl1 C31 1.719129
Cl2 C32 1.718748
F3 C18 1.333917
F4 C18 1.334128
F5 C18 1.332906
F6 C34 1.324678
O7 N11 1.369391
O7 C14 1.429641
O8 N13 1.385368
O8 C23 1.430558
O9 C28 1.219565
O10 C30 1.222830
N11 C16 1.270503
N12 C20 1.434116
N12 C30 1.343130
N12 H46 1.009684
N13 C33 1.438175
N13 C28 1.330562
C14 C15 1.534688
C14 C18 1.533788
C14 C17 1.514193
C15 H37 1.091535
C15 H38 1.091080
C15 C16 1.495323
C16 C19 1.461248
C17 C21 1.390000
C17 C22 1.389052
C19 C24 1.391947
C19 C27 1.394185
C20 C23 1.522549
C20 H39 1.097180
C20 C28 1.523387
C21 H40 1.082083
C21 C32 1.383739
C22 C31 1.384523
C22 H41 1.080818
C23 H43 1.086807
C23 H42 1.095786
C24 H44 1.083255
C24 C26 1.391927
C25 C26 1.398818
C25 C30 1.494134
C25 C29 1.394938
C26 C35 1.500339
C27 H45 1.081453
C27 C29 1.379269
C29 H47 1.082971
C31 C34 1.382818
C32 C34 1.383836
C33 C36 1.517834
C33 H49 1.089348
C33 H48 1.091959
C35 H50 1.090220
C35 H51 1.091315
C35 H52 1.090471
C36 H55 1.089693
C36 H54 1.090061
C36 H53 1.090181

Solvation input

CPCM Dielectric -0.04606067Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2673.00724638 Eh
Nuclear Repulsion 4071.54533612 Eh
Electronic Energy -6744.55258251 Eh
One Electron Energy -11772.94411045 Eh
Two Electron Energy 5028.39152794 Eh
Potential Energy -5337.89587756 Eh
Kinetic Energy 2664.88863118 Eh
Virial Ratio 2.00304651
Dispersion correction -0.028896693 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 110.10058 -107.75111 2.34947
y -7.89364 9.18238 1.28874
z 2.63517 -1.38834 1.24683
μ [Debye] 7.51248

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2673.00724638 Eh
Final Single Point Energy -2673.03614308
CPCM Dielectric -0.04606067 Eh
Nuclear Repulsion 4071.54533612 Eh
Dispersion correction -0.028896693 Eh

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