GENERAL INFO

Title: Pyflubumide_CONF424_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347209
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 1.335853
F2 C21 1.330600
F3 C21 1.333001
F4 C22 1.334325
F5 C22 1.331343
F6 C22 1.328898
O7 C13 1.390023
O7 C30 1.425428
O8 C26 1.212781
O9 C28 1.214727
N10 C19 1.422577
N10 C28 1.412682
N10 C26 1.397016
N11 N12 1.342897
N11 C31 1.336556
N11 C37 1.445348
N12 C32 1.311707
C13 C22 1.555078
C13 C14 1.541221
C13 C21 1.568692
C14 C20 1.398955
C14 C15 1.413262
C15 C16 1.516949
C15 C18 1.395605
C16 H38 1.094528
C16 H39 1.083653
C16 C17 1.537113
C17 C25 1.522894
C17 C24 1.524458
C17 H40 1.094060
C18 H41 1.081886
C18 C19 1.381007
C19 C23 1.383214
C20 H42 1.077482
C20 C23 1.380122
C23 H43 1.082377
C24 H46 1.091053
C24 H45 1.092772
C24 H44 1.091527
C25 H48 1.091086
C25 H47 1.091416
C25 H49 1.091857
C26 C27 1.514465
C27 C34 1.534200
C27 H50 1.089088
C27 C33 1.520576
C28 C29 1.448508
C29 C32 1.417845
C29 C31 1.395375
C30 H52 1.087454
C30 H53 1.090637
C30 H51 1.091376
C31 C35 1.484938
C32 C36 1.485573
C33 H56 1.089945
C33 H54 1.089903
C33 H55 1.090392
C34 H57 1.089890
C34 H59 1.090851
C34 H58 1.090264
C35 H60 1.091591
C35 H62 1.086467
C35 H61 1.090218
C36 H65 1.090891
C36 H63 1.088668
C36 H64 1.090192
C37 H66 1.089150
C37 H67 1.085048
C37 H68 1.087919

Solvation input

CPCM Dielectric -0.04937057Eh

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 -1960.59652153 Eh
Nuclear Repulsion 4623.89319934 Eh
Electronic Energy -6584.48972087 Eh
One Electron Energy -11893.58172675 Eh
Two Electron Energy 5309.09200588 Eh
Potential Energy -3913.36682127 Eh
Kinetic Energy 1952.77029975 Eh
Virial Ratio 2.00400775
Dispersion correction -0.044947799 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 74.20042 -71.55945 2.64097
y -17.58716 15.31667 -2.27049
z 30.67407 -30.67437 -0.00030
μ [Debye] 8.85257

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59652153 Eh
Final Single Point Energy -1960.64146932
CPCM Dielectric -0.04937057 Eh
Nuclear Repulsion 4623.89319934 Eh
Dispersion correction -0.044947799 Eh

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