GENERAL INFO

Title: Pyflubumide_CONF105_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347254
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 1.335821
F2 C21 1.330922
F3 C21 1.333162
F4 C22 1.333809
F5 C22 1.331014
F6 C22 1.329380
O7 C30 1.425701
O7 C13 1.390149
O8 C26 1.210216
O9 C28 1.215831
N10 C28 1.403477
N10 C19 1.425173
N10 C26 1.409254
N11 C31 1.338943
N11 C37 1.444188
N11 N12 1.341367
N12 C32 1.313834
C13 C14 1.536781
C13 C22 1.550305
C13 C21 1.571272
C14 C20 1.399252
C14 C15 1.408747
C15 C18 1.395213
C15 C16 1.515748
C16 H39 1.095195
C16 H38 1.083708
C16 C17 1.539851
C17 H40 1.093896
C17 C24 1.523598
C17 C25 1.523804
C18 H41 1.082093
C18 C19 1.379376
C19 C23 1.384683
C20 C23 1.378854
C20 H42 1.078591
C23 H43 1.082074
C24 H44 1.091173
C24 H46 1.091267
C24 H45 1.091232
C25 H49 1.092508
C25 H47 1.091161
C25 H48 1.091710
C26 C27 1.516130
C27 H50 1.089401
C27 C34 1.522074
C27 C33 1.532323
C28 C29 1.456545
C29 C31 1.389953
C29 C32 1.415745
C30 H53 1.090984
C30 H51 1.091255
C30 H52 1.087148
C31 C35 1.482199
C32 C36 1.486289
C33 H56 1.091486
C33 H55 1.089599
C33 H54 1.089927
C34 H59 1.089685
C34 H57 1.089852
C34 H58 1.090582
C35 H62 1.091397
C35 H61 1.086283
C35 H60 1.091833
C36 H64 1.090420
C36 H63 1.090676
C36 H65 1.088566
C37 H66 1.088853
C37 H68 1.085003
C37 H67 1.088947

Solvation input

CPCM Dielectric -0.04996518Eh

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 -1960.59534427 Eh
Nuclear Repulsion 4775.69072848 Eh
Electronic Energy -6736.28607275 Eh
One Electron Energy -12196.02097330 Eh
Two Electron Energy 5459.73490056 Eh
Potential Energy -3913.38366011 Eh
Kinetic Energy 1952.78831584 Eh
Virial Ratio 2.00399789
Dispersion correction -0.046420126 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 50.55516 -50.46357 0.09159
y -47.13592 44.66688 -2.46904
z -4.51024 1.42322 -3.08702
μ [Debye] 10.05031

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59534427 Eh
Final Single Point Energy -1960.64176439
CPCM Dielectric -0.04996518 Eh
Nuclear Repulsion 4775.69072848 Eh
Dispersion correction -0.046420126 Eh

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