GENERAL INFO

Title: Pyflubumide_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347222
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 1.331247
F2 C21 1.333387
F3 C21 1.330710
F4 C22 1.335206
F5 C22 1.332779
F6 C22 1.330506
O7 C13 1.389766
O7 C30 1.425701
O8 C26 1.211216
O9 C28 1.215875
N10 C28 1.401182
N10 C19 1.424803
N10 C26 1.402825
N11 N12 1.339947
N11 C31 1.337708
N11 C37 1.443935
N12 C32 1.315311
C13 C14 1.538085
C13 C22 1.571793
C13 C21 1.550557
C14 C15 1.409827
C14 C20 1.399347
C15 C18 1.395913
C15 C16 1.516529
C16 H38 1.095034
C16 H39 1.084671
C16 C17 1.537875
C17 H40 1.093730
C17 C25 1.523044
C17 C24 1.524196
C18 H41 1.082070
C18 C19 1.379287
C19 C23 1.383823
C20 H42 1.078393
C20 C23 1.378579
C23 H43 1.082274
C24 H45 1.091004
C24 H44 1.092446
C24 H46 1.091669
C25 H48 1.091201
C25 H49 1.091934
C25 H47 1.091287
C26 C27 1.512656
C27 C34 1.531250
C27 C33 1.524765
C27 H50 1.088012
C28 C29 1.456906
C29 C32 1.416531
C29 C31 1.388512
C30 H52 1.090390
C30 H53 1.087321
C30 H51 1.091158
C31 C35 1.482164
C32 C36 1.487816
C33 H56 1.089991
C33 H54 1.089580
C33 H55 1.090168
C34 H59 1.089868
C34 H57 1.089643
C34 H58 1.091288
C35 H61 1.091307
C35 H62 1.090871
C35 H60 1.086247
C36 H63 1.091022
C36 H64 1.088794
C36 H65 1.089067
C37 H66 1.084996
C37 H68 1.089106
C37 H67 1.088352

Solvation input

CPCM Dielectric -0.04659637Eh

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 -1960.59641763 Eh
Nuclear Repulsion 4734.03952800 Eh
Electronic Energy -6694.63594562 Eh
One Electron Energy -12113.89549268 Eh
Two Electron Energy 5419.25954706 Eh
Potential Energy -3913.39571903 Eh
Kinetic Energy 1952.79930140 Eh
Virial Ratio 2.00399279
Dispersion correction -0.044757232 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 59.50066 -58.34018 1.16048
y -0.89306 3.32698 2.43393
z 31.19477 -31.76962 -0.57485
μ [Debye] 7.00780

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59641763 Eh
Final Single Point Energy -1960.64117486
CPCM Dielectric -0.04659637 Eh
Nuclear Repulsion 4734.039528 Eh
Dispersion correction -0.044757232 Eh

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