GENERAL INFO

Title: Pyflubumide_CONF217_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347227
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 1.335279
F2 C21 1.330829
F3 C21 1.333076
F4 C22 1.330878
F5 C22 1.329632
F6 C22 1.332989
O7 C13 1.388516
O7 C30 1.424796
O8 C26 1.210980
O9 C28 1.217995
N10 C26 1.402756
N10 C19 1.421939
N10 C28 1.405716
N11 N12 1.342746
N11 C37 1.445155
N11 C31 1.334538
N12 C32 1.314226
C13 C21 1.571791
C13 C14 1.538872
C13 C22 1.556363
C14 C15 1.411169
C14 C20 1.400037
C15 C18 1.399790
C15 C16 1.514679
C16 C17 1.542109
C16 H38 1.094525
C16 H39 1.082837
C17 H40 1.091320
C17 C24 1.521539
C17 C25 1.524447
C18 H41 1.083171
C18 C19 1.381278
C19 C23 1.385309
C20 C23 1.377842
C20 H42 1.077722
C23 H43 1.081746
C24 H44 1.091980
C24 H45 1.089221
C24 H46 1.093074
C25 H48 1.092865
C25 H49 1.091105
C25 H47 1.091737
C26 C27 1.513036
C27 H50 1.088752
C27 C33 1.522937
C27 C34 1.531822
C28 C29 1.448069
C29 C31 1.392746
C29 C32 1.417693
C30 H51 1.091345
C30 H52 1.087356
C30 H53 1.090144
C31 C35 1.482777
C32 C36 1.486927
C33 H54 1.090263
C33 H56 1.090119
C33 H55 1.089966
C34 H57 1.090063
C34 H58 1.091695
C34 H59 1.090014
C35 H61 1.091734
C35 H60 1.087515
C35 H62 1.089496
C36 H65 1.088812
C36 H63 1.090606
C36 H64 1.089444
C37 H67 1.087954
C37 H66 1.085206
C37 H68 1.089825

Solvation input

CPCM Dielectric -0.04779597Eh

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 -1960.59565376 Eh
Nuclear Repulsion 4724.49537665 Eh
Electronic Energy -6685.09103041 Eh
One Electron Energy -12094.50774041 Eh
Two Electron Energy 5409.41671000 Eh
Potential Energy -3913.39076540 Eh
Kinetic Energy 1952.79511164 Eh
Virial Ratio 2.00399455
Dispersion correction -0.046769872 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 62.47604 -60.98162 1.49441
y 37.83108 -34.45683 3.37425
z -6.23226 7.75067 1.51841
μ [Debye] 10.14314

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59565376 Eh
Final Single Point Energy -1960.64242363
CPCM Dielectric -0.04779597 Eh
Nuclear Repulsion 4724.49537665 Eh
Dispersion correction -0.046769872 Eh

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