GENERAL INFO

Title: Pyflubumide_CONF121_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347249
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C25H31F6N3O3
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
F1 C21 1.330898
F2 C21 1.334008
F3 C21 1.328573
F4 C22 1.330204
F5 C22 1.335956
F6 C22 1.332774
O7 C30 1.425447
O7 C13 1.388721
O8 C26 1.213351
O9 C28 1.215194
N10 C19 1.430656
N10 C28 1.412268
N10 C26 1.391200
N11 C31 1.338195
N11 N12 1.340855
N11 C37 1.444113
N12 C32 1.314491
C13 C14 1.539302
C13 C22 1.570580
C13 C21 1.552393
C14 C20 1.399796
C14 C15 1.410506
C15 C16 1.517335
C15 C18 1.398025
C16 H39 1.083793
C16 H38 1.095211
C16 C17 1.537085
C17 C25 1.523511
C17 H40 1.093501
C17 C24 1.524144
C18 H41 1.081484
C18 C19 1.377804
C19 C23 1.382240
C20 H42 1.078264
C20 C23 1.379546
C23 H43 1.081986
C24 H45 1.091520
C24 H44 1.091216
C24 H46 1.092638
C25 H47 1.091181
C25 H48 1.091236
C25 H49 1.091370
C26 C27 1.515152
C27 C33 1.529908
C27 H50 1.089522
C27 C34 1.525299
C28 C29 1.451850
C29 C31 1.388931
C29 C32 1.416315
C30 H53 1.091320
C30 H52 1.087358
C30 H51 1.090589
C31 C35 1.482835
C32 C36 1.487381
C33 H56 1.090382
C33 H55 1.089881
C33 H54 1.090708
C34 H57 1.090058
C34 H59 1.090573
C34 H58 1.089713
C35 H61 1.086030
C35 H60 1.090669
C35 H62 1.091531
C36 H63 1.088863
C36 H64 1.091099
C36 H65 1.089793
C37 H66 1.088489
C37 H67 1.089015
C37 H68 1.085032

Solvation input

CPCM Dielectric -0.04838780Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1960.59707017 Eh
Nuclear Repulsion 4624.96182978 Eh
Electronic Energy -6585.55889995 Eh
One Electron Energy -11895.84699402 Eh
Two Electron Energy 5310.28809407 Eh
Potential Energy -3913.39223775 Eh
Kinetic Energy 1952.79516758 Eh
Virial Ratio 2.00399525
Dispersion correction -0.044206469 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 61.93902 -61.33820 0.60082
y 12.03505 -11.09489 0.94016
z 29.03661 -28.43365 0.60297
μ [Debye] 3.22362

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59707017 Eh
Final Single Point Energy -1960.64127664
CPCM Dielectric -0.0483878 Eh
Nuclear Repulsion 4624.96182978 Eh
Dispersion correction -0.044206469 Eh

Report data Creative Commons License
This HTML file Creative Commons License