GENERAL INFO

Title: Pyflubumide_CONF482_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347205
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 1.330331
F2 C21 1.330917
F3 C21 1.332884
F4 C22 1.330331
F5 C22 1.335502
F6 C22 1.333314
O7 C30 1.424911
O7 C13 1.388206
O8 C26 1.211851
O9 C28 1.217059
N10 C28 1.408038
N10 C26 1.399239
N10 C19 1.424485
N11 C31 1.336573
N11 C37 1.444854
N11 N12 1.342976
N12 C32 1.312257
C13 C14 1.539912
C13 C21 1.555201
C13 C22 1.571971
C14 C15 1.411348
C14 C20 1.399911
C15 C18 1.400012
C15 C16 1.514814
C16 H38 1.082920
C16 C17 1.543304
C16 H39 1.094805
C17 H40 1.091941
C17 C25 1.522610
C17 C24 1.524890
C18 H41 1.082794
C18 C19 1.380938
C19 C23 1.384162
C20 H42 1.077336
C20 C23 1.377336
C23 H43 1.081612
C24 H45 1.092908
C24 H46 1.091108
C24 H44 1.091664
C25 H47 1.091641
C25 H49 1.092972
C25 H48 1.088702
C26 C27 1.513514
C27 C33 1.530983
C27 H50 1.088551
C27 C34 1.524345
C28 C29 1.448549
C29 C31 1.393417
C29 C32 1.418393
C30 H51 1.091234
C30 H52 1.090110
C30 H53 1.087439
C31 C35 1.482547
C32 C36 1.486317
C33 H54 1.089951
C33 H56 1.089872
C33 H55 1.091385
C34 H57 1.090460
C34 H58 1.089860
C34 H59 1.089979
C35 H60 1.090689
C35 H61 1.090976
C35 H62 1.086578
C36 H63 1.089925
C36 H65 1.088530
C36 H64 1.090506
C37 H66 1.085068
C37 H68 1.087444
C37 H67 1.089321

Solvation input

CPCM Dielectric -0.04968893Eh

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 -1960.59662866 Eh
Nuclear Repulsion 4734.14476007 Eh
Electronic Energy -6694.74138874 Eh
One Electron Energy -12113.21840526 Eh
Two Electron Energy 5418.47701652 Eh
Potential Energy -3913.38951640 Eh
Kinetic Energy 1952.79288773 Eh
Virial Ratio 2.00399619
Dispersion correction -0.046130315 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 60.54214 -60.07171 0.47043
y 30.36108 -27.89870 2.46237
z 11.12096 -13.93399 -2.81303
μ [Debye] 9.57746

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59662866 Eh
Final Single Point Energy -1960.64275898
CPCM Dielectric -0.04968893 Eh
Nuclear Repulsion 4734.14476007 Eh
Dispersion correction -0.046130315 Eh

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