GENERAL INFO

Title: Isocycloseram_CONF34_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348344
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 1.718620
Cl2 C32 1.718169
F3 C18 1.333130
F4 C18 1.334471
F5 C18 1.332538
F6 C34 1.324240
O7 N11 1.370675
O7 C14 1.428665
O8 N13 1.390708
O8 C23 1.427278
O9 C28 1.218690
O10 C30 1.221732
N11 C16 1.270222
N12 C20 1.430164
N12 H46 1.009999
N12 C30 1.344459
N13 C28 1.336160
N13 C33 1.438127
C14 C17 1.514552
C14 C15 1.534228
C14 C18 1.533627
C15 H38 1.091364
C15 H37 1.090901
C15 C16 1.494997
C16 C19 1.462204
C17 C21 1.389502
C17 C22 1.388330
C19 C27 1.391787
C19 C24 1.394756
C20 C23 1.521598
C20 H39 1.094826
C20 C28 1.522368
C21 H40 1.082174
C21 C32 1.383162
C22 C31 1.384286
C22 H41 1.080696
C23 H43 1.088021
C23 H42 1.095374
C24 H44 1.083225
C24 C26 1.389161
C25 C29 1.389977
C25 C26 1.403307
C25 C30 1.495992
C26 C35 1.503317
C27 C29 1.382701
C27 H45 1.082026
C29 H47 1.082435
C31 C34 1.382588
C32 C34 1.383281
C33 H48 1.089436
C33 C36 1.518819
C33 H49 1.091525
C35 H51 1.089998
C35 H50 1.092296
C35 H52 1.089626
C36 H53 1.090424
C36 H54 1.089843
C36 H55 1.090131

Solvation input

CPCM Dielectric -0.04994543Eh

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 -2673.00656747 Eh
Nuclear Repulsion 4063.75059222 Eh
Electronic Energy -6736.75715969 Eh
One Electron Energy -11757.49309740 Eh
Two Electron Energy 5020.73593771 Eh
Potential Energy -5337.89612899 Eh
Kinetic Energy 2664.88956152 Eh
Virial Ratio 2.00304591
Dispersion correction -0.029217678 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 113.72458 -110.99319 2.73139
y -20.33851 22.12212 1.78361
z -7.00159 7.21896 0.21737
μ [Debye] 8.31017

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2673.00656747 Eh
Final Single Point Energy -2673.03578515
CPCM Dielectric -0.04994543 Eh
Nuclear Repulsion 4063.75059222 Eh
Dispersion correction -0.029217678 Eh

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