GENERAL INFO

Title: Pyflubumide_CONF325_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347215
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 1.336333
F2 C21 1.330137
F3 C21 1.332688
F4 C22 1.329320
F5 C22 1.333753
F6 C22 1.331115
O7 C30 1.425387
O7 C13 1.390061
O8 C26 1.214236
O9 C28 1.214264
N10 C28 1.421172
N10 C19 1.422285
N10 C26 1.389800
N11 C31 1.335133
N11 N12 1.343902
N11 C37 1.445494
N12 C32 1.310883
C13 C14 1.538218
C13 C21 1.570667
C13 C22 1.553860
C14 C20 1.399574
C14 C15 1.410343
C15 C18 1.396255
C15 C16 1.516899
C16 H39 1.095349
C16 H38 1.083225
C16 C17 1.536553
C17 H40 1.093742
C17 C24 1.523370
C17 C25 1.524296
C18 H41 1.082225
C18 C19 1.381114
C19 C23 1.383996
C20 H42 1.078282
C20 C23 1.379374
C23 H43 1.081598
C24 H45 1.091180
C24 H44 1.091209
C24 H46 1.091644
C25 H47 1.091572
C25 H48 1.092553
C25 H49 1.091038
C26 C27 1.513540
C27 C34 1.533783
C27 C33 1.519952
C27 H50 1.088528
C28 C29 1.444303
C29 C31 1.397472
C29 C32 1.419268
C30 H51 1.090596
C30 H52 1.091340
C30 H53 1.087423
C31 C35 1.485277
C32 C36 1.484964
C33 H56 1.090015
C33 H55 1.090996
C33 H54 1.089860
C34 H58 1.090485
C34 H59 1.090042
C34 H57 1.090668
C35 H60 1.089973
C35 H61 1.086538
C35 H62 1.091820
C36 H65 1.088384
C36 H63 1.090186
C36 H64 1.090214
C37 H67 1.089159
C37 H68 1.084961
C37 H66 1.087350

Solvation input

CPCM Dielectric -0.04964073Eh

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 -1960.59680564 Eh
Nuclear Repulsion 4646.36610353 Eh
Electronic Energy -6606.96290917 Eh
One Electron Energy -11938.31948853 Eh
Two Electron Energy 5331.35657936 Eh
Potential Energy -3913.38039104 Eh
Kinetic Energy 1952.78358540 Eh
Virial Ratio 2.00400107
Dispersion correction -0.044521427 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 69.21993 -66.87211 2.34782
y 37.07580 -35.11547 1.96034
z -5.43864 5.03318 -0.40546
μ [Debye] 7.84242

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59680564 Eh
Final Single Point Energy -1960.64132707
CPCM Dielectric -0.04964073 Eh
Nuclear Repulsion 4646.36610353 Eh
Dispersion correction -0.044521427 Eh

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