GENERAL INFO

Title: Pyflubumide_CONF634_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347195
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 1.329330
F2 C21 1.330717
F3 C21 1.333428
F4 C22 1.336072
F5 C22 1.333819
F6 C22 1.329943
O7 C13 1.388806
O7 C30 1.424259
O8 C26 1.210157
O9 C28 1.213903
N10 C26 1.404949
N10 C19 1.416389
N10 C28 1.413787
N11 N12 1.341750
N11 C31 1.337070
N11 C37 1.443917
N12 C32 1.313181
C13 C14 1.539387
C13 C22 1.570466
C13 C21 1.553983
C14 C15 1.412223
C14 C20 1.399527
C15 C16 1.518089
C15 C18 1.396545
C16 H38 1.083892
C16 C17 1.539244
C16 H39 1.094649
C17 H40 1.094317
C17 C25 1.524169
C17 C24 1.522727
C18 C19 1.381319
C18 H41 1.082060
C19 C23 1.384731
C20 C23 1.377794
C20 H42 1.077198
C23 H43 1.082291
C24 H44 1.090545
C24 H46 1.091078
C24 H45 1.091670
C25 H47 1.091497
C25 H48 1.092541
C25 H49 1.091241
C26 C27 1.512762
C27 C33 1.532357
C27 H50 1.089085
C27 C34 1.522305
C28 C29 1.451860
C29 C32 1.416782
C29 C31 1.391284
C30 H51 1.091027
C30 H52 1.090044
C30 H53 1.087194
C31 C35 1.482842
C32 C36 1.486665
C33 H56 1.090780
C33 H54 1.090195
C33 H55 1.089898
C34 H59 1.090098
C34 H58 1.089936
C34 H57 1.090719
C35 H62 1.091366
C35 H60 1.086585
C35 H61 1.090777
C36 H65 1.088731
C36 H64 1.090228
C36 H63 1.091079
C37 H67 1.089409
C37 H66 1.085187
C37 H68 1.088177

Solvation input

CPCM Dielectric -0.05509938Eh

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 -1960.59361270 Eh
Nuclear Repulsion 4788.59998526 Eh
Electronic Energy -6749.19359796 Eh
One Electron Energy -12220.72063793 Eh
Two Electron Energy 5471.52703997 Eh
Potential Energy -3913.39715196 Eh
Kinetic Energy 1952.80353926 Eh
Virial Ratio 2.00398917
Dispersion correction -0.048084482 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 46.43145 -48.89864 -2.46719
y 28.63385 -27.36914 1.26471
z 11.21540 -12.74767 -1.53227
μ [Debye] 8.05167

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.5936127 Eh
Final Single Point Energy -1960.64169718
CPCM Dielectric -0.05509938 Eh
Nuclear Repulsion 4788.59998526 Eh
Dispersion correction -0.048084482 Eh

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