GENERAL INFO

Title: Pyflubumide_CONF129_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347246
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 1.337066
F2 C21 1.329987
F3 C21 1.332352
F4 C22 1.327523
F5 C22 1.335733
F6 C22 1.330297
O7 C13 1.389457
O7 C30 1.425944
O8 C26 1.212443
O9 C28 1.217046
N10 C28 1.410956
N10 C26 1.396923
N10 C19 1.425540
N11 C31 1.335760
N11 C37 1.444643
N11 N12 1.343585
N12 C32 1.311885
C13 C14 1.542648
C13 C21 1.571781
C13 C22 1.555069
C14 C15 1.410138
C14 C20 1.400306
C15 C18 1.400216
C15 C16 1.511997
C16 H39 1.094360
C16 H38 1.083752
C16 C17 1.544874
C17 C25 1.522260
C17 H40 1.092368
C17 C24 1.524345
C18 H41 1.083409
C18 C19 1.380800
C19 C23 1.385424
C20 H42 1.078170
C20 C23 1.378485
C23 H43 1.081551
C24 H44 1.091399
C24 H45 1.091482
C24 H46 1.092982
C25 H47 1.091911
C25 H48 1.088881
C25 H49 1.093229
C26 C27 1.514546
C27 C33 1.530467
C27 H50 1.088752
C27 C34 1.525065
C28 C29 1.445926
C29 C31 1.393958
C29 C32 1.419135
C30 H52 1.090314
C30 H51 1.087506
C30 H53 1.091127
C31 C35 1.482529
C32 C36 1.485906
C33 H54 1.090392
C33 H56 1.090178
C33 H55 1.091384
C34 H59 1.090555
C34 H57 1.090185
C34 H58 1.090299
C35 H60 1.091180
C35 H62 1.090674
C35 H61 1.086563
C36 H64 1.088439
C36 H63 1.090225
C36 H65 1.090326
C37 H66 1.084918
C37 H68 1.087873
C37 H67 1.088966

Solvation input

CPCM Dielectric -0.04727812Eh

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 -1960.59629801 Eh
Nuclear Repulsion 4734.80475477 Eh
Electronic Energy -6695.40105278 Eh
One Electron Energy -12114.84904267 Eh
Two Electron Energy 5419.44798989 Eh
Potential Energy -3913.37225250 Eh
Kinetic Energy 1952.77595449 Eh
Virial Ratio 2.00400473
Dispersion correction -0.046015392 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 61.98385 -61.34130 0.64254
y 18.11724 -17.48185 0.63539
z 16.04850 -17.93290 -1.88440
μ [Debye] 5.31202

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59629801 Eh
Final Single Point Energy -1960.6423134
CPCM Dielectric -0.04727812 Eh
Nuclear Repulsion 4734.80475477 Eh
Dispersion correction -0.046015392 Eh

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