GENERAL INFO

Title: Isocycloseram_CONF89_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348273
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 1.717950
Cl2 C32 1.718231
F3 C18 1.333504
F4 C18 1.334375
F5 C18 1.334374
F6 C34 1.324853
O7 C14 1.429321
O7 N11 1.371915
O8 N13 1.393995
O8 C23 1.428452
O9 C28 1.221078
O10 C30 1.225612
N11 C16 1.273843
N12 C20 1.432019
N12 H46 1.008117
N12 C30 1.342857
N13 C33 1.439418
N13 C28 1.334999
C14 C15 1.533959
C14 C18 1.531443
C14 C17 1.516507
C15 C16 1.493036
C15 H37 1.090069
C15 H38 1.091519
C16 C19 1.460860
C17 C22 1.390294
C17 C21 1.388654
C19 C24 1.392661
C19 C27 1.394504
C20 C23 1.524247
C20 C28 1.523398
C20 H39 1.092767
C21 H40 1.080488
C21 C32 1.384620
C22 H41 1.082214
C22 C31 1.382968
C23 H43 1.087299
C23 H42 1.092585
C24 H44 1.083235
C24 C26 1.391136
C25 C30 1.491829
C25 C29 1.394150
C25 C26 1.398015
C26 C35 1.500532
C27 H45 1.081124
C27 C29 1.380342
C29 H47 1.082572
C31 C34 1.383134
C32 C34 1.382120
C33 H48 1.088709
C33 H49 1.090652
C33 C36 1.517832
C35 H50 1.088774
C35 H51 1.089819
C35 H52 1.090306
C36 H54 1.089026
C36 H53 1.089839
C36 H55 1.089563

Solvation input

CPCM Dielectric -0.06996269Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2672.99765293 Eh
Nuclear Repulsion 4099.69203164 Eh
Electronic Energy -6772.68968457 Eh
One Electron Energy -11830.44303641 Eh
Two Electron Energy 5057.75335184 Eh
Potential Energy -5337.88887122 Eh
Kinetic Energy 2664.89121828 Eh
Virial Ratio 2.00304194
Dispersion correction -0.029366357 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 109.70065 -108.25368 1.44697
y -16.80552 14.50288 -2.30264
z 2.27931 0.01238 2.29168
μ [Debye] 9.03955

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2672.99765293 Eh
Final Single Point Energy -2673.02701929
CPCM Dielectric -0.06996269 Eh
Nuclear Repulsion 4099.69203164 Eh
Dispersion correction -0.029366357 Eh

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