GENERAL INFO

Title: Pyflubumide_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347199
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 1.334321
F2 C21 1.329491
F3 C21 1.331904
F4 C22 1.330442
F5 C22 1.336248
F6 C22 1.333447
O7 C30 1.426523
O7 C13 1.388797
O8 C26 1.211649
O9 C28 1.214228
N10 C26 1.402866
N10 C19 1.428476
N10 C28 1.404668
N11 C37 1.444622
N11 N12 1.341033
N11 C31 1.338856
N12 C32 1.315075
C13 C14 1.537650
C13 C22 1.571115
C13 C21 1.550167
C14 C20 1.399976
C14 C15 1.409000
C15 C18 1.396673
C15 C16 1.517009
C16 H39 1.084181
C16 C17 1.537084
C16 H38 1.095010
C17 H40 1.093727
C17 C24 1.523920
C17 C25 1.523070
C18 H41 1.082744
C18 C19 1.380034
C19 C23 1.383238
C20 C23 1.378341
C20 H42 1.078606
C23 H43 1.081442
C24 H44 1.091243
C24 H46 1.092673
C24 H45 1.091572
C25 H47 1.091324
C25 H48 1.091515
C25 H49 1.091232
C26 C27 1.514484
C27 C34 1.522475
C27 H50 1.088819
C27 C33 1.532744
C28 C29 1.459565
C29 C32 1.413747
C29 C31 1.388391
C30 H51 1.090638
C30 H53 1.091309
C30 H52 1.087579
C31 C35 1.481916
C32 C36 1.486422
C33 H54 1.089700
C33 H56 1.089873
C33 H55 1.091206
C34 H58 1.089783
C34 H59 1.089997
C34 H57 1.090434
C35 H62 1.090950
C35 H61 1.091804
C35 H60 1.086885
C36 H65 1.090247
C36 H64 1.091134
C36 H63 1.088708
C37 H66 1.085257
C37 H67 1.089374
C37 H68 1.088333

Solvation input

CPCM Dielectric -0.04722315Eh

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 -1960.59476204 Eh
Nuclear Repulsion 4807.97574897 Eh
Electronic Energy -6768.57051102 Eh
One Electron Energy -12260.42210990 Eh
Two Electron Energy 5491.85159888 Eh
Potential Energy -3913.38229958 Eh
Kinetic Energy 1952.78753754 Eh
Virial Ratio 2.00399799
Dispersion correction -0.047351839 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 55.95125 -55.32402 0.62722
y 14.38013 -13.06513 1.31500
z 19.21565 -21.68051 -2.46486
μ [Debye] 7.27778

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59476204 Eh
Final Single Point Energy -1960.64211388
CPCM Dielectric -0.04722315 Eh
Nuclear Repulsion 4807.97574897 Eh
Dispersion correction -0.047351839 Eh

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