GENERAL INFO

Title: Pyflubumide_CONF68_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347191
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 1.336007
F2 C21 1.332398
F3 C21 1.330985
F4 C22 1.334490
F5 C22 1.331914
F6 C22 1.330745
O7 C13 1.388739
O7 C30 1.425788
O8 C26 1.210274
O9 C28 1.215723
N10 C26 1.407434
N10 C28 1.404952
N10 C19 1.425908
N11 C31 1.337651
N11 N12 1.341069
N11 C37 1.443731
N12 C32 1.314160
C13 C21 1.564321
C13 C14 1.537941
C13 C22 1.554864
C14 C15 1.406962
C14 C20 1.399257
C15 C18 1.397446
C15 C16 1.513779
C16 C17 1.539264
C16 H39 1.083188
C16 H38 1.094072
C17 C25 1.523435
C17 C24 1.523390
C17 H40 1.095777
C18 C19 1.379903
C18 H41 1.083952
C19 C23 1.385273
C20 H42 1.078259
C20 C23 1.378690
C23 H43 1.081436
C24 H46 1.091499
C24 H44 1.092681
C24 H45 1.091187
C25 H47 1.091181
C25 H48 1.091544
C25 H49 1.091494
C26 C27 1.516625
C27 C33 1.522983
C27 H50 1.089439
C27 C34 1.531941
C28 C29 1.456066
C29 C32 1.415882
C29 C31 1.390168
C30 H52 1.088657
C30 H51 1.087628
C30 H53 1.090597
C31 C35 1.482282
C32 C36 1.486556
C33 H54 1.089566
C33 H56 1.089998
C33 H55 1.090460
C34 H57 1.091223
C34 H58 1.089592
C34 H59 1.089855
C35 H60 1.091164
C35 H61 1.091335
C35 H62 1.086375
C36 H65 1.090391
C36 H63 1.090281
C36 H64 1.088334
C37 H67 1.085026
C37 H66 1.089336
C37 H68 1.088610

Solvation input

CPCM Dielectric -0.04560739Eh

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 -1960.59196770 Eh
Nuclear Repulsion 4800.61390649 Eh
Electronic Energy -6761.20587419 Eh
One Electron Energy -12246.55994500 Eh
Two Electron Energy 5485.35407081 Eh
Potential Energy -3913.37623433 Eh
Kinetic Energy 1952.78426662 Eh
Virial Ratio 2.00399824
Dispersion correction -0.049047910 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 54.19937 -54.83169 -0.63231
y 27.80990 -27.44571 0.36420
z 8.80810 -6.41164 2.39646
μ [Debye] 6.36743

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.5919677 Eh
Final Single Point Energy -1960.64101562
CPCM Dielectric -0.04560739 Eh
Nuclear Repulsion 4800.61390649 Eh
Dispersion correction -0.049047910 Eh

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