GENERAL INFO

Title: Isocycloseram_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348325
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 1.718428
Cl2 C32 1.718649
F3 C18 1.334369
F4 C18 1.333551
F5 C18 1.334629
F6 C34 1.324391
O7 N11 1.369174
O7 C14 1.428690
O8 N13 1.388005
O8 C23 1.427803
O9 C28 1.218919
O10 C30 1.222533
N11 C16 1.270277
N12 C20 1.434531
N12 C30 1.343013
N12 H46 1.009892
N13 C33 1.438523
N13 C28 1.334649
C14 C15 1.534229
C14 C18 1.534788
C14 C17 1.513419
C15 H38 1.090832
C15 C16 1.495911
C15 H37 1.091715
C16 C19 1.461707
C17 C21 1.388938
C17 C22 1.389797
C19 C24 1.396403
C19 C27 1.390302
C20 C23 1.523092
C20 H39 1.096943
C20 C28 1.522163
C21 C32 1.384693
C21 H40 1.080853
C22 H41 1.081944
C22 C31 1.382971
C23 H43 1.086891
C23 H42 1.095733
C24 H44 1.083007
C24 C26 1.386483
C25 C29 1.389461
C25 C30 1.494435
C25 C26 1.403509
C26 C35 1.500510
C27 C29 1.385076
C27 H45 1.082173
C29 H47 1.083038
C31 C34 1.383519
C32 C34 1.382741
C33 H48 1.089245
C33 H49 1.091330
C33 C36 1.518971
C35 H51 1.090334
C35 H50 1.089070
C35 H52 1.090254
C36 H55 1.089747
C36 H53 1.090021
C36 H54 1.090271

Solvation input

CPCM Dielectric -0.04662494Eh

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 -2673.00738838 Eh
Nuclear Repulsion 4069.71155059 Eh
Electronic Energy -6742.71893896 Eh
One Electron Energy -11769.31627062 Eh
Two Electron Energy 5026.59733166 Eh
Potential Energy -5337.89347921 Eh
Kinetic Energy 2664.88609083 Eh
Virial Ratio 2.00304752
Dispersion correction -0.028828608 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 107.23353 -105.37876 1.85476
y -24.52999 22.66491 -1.86508
z -2.59659 3.04108 0.44449
μ [Debye] 6.78058

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2673.00738838 Eh
Final Single Point Energy -2673.03621698
CPCM Dielectric -0.04662494 Eh
Nuclear Repulsion 4069.71155059 Eh
Dispersion correction -0.028828608 Eh

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