GENERAL INFO

Title: Pyflubumide_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347216
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 1.330914
F2 C21 1.333459
F3 C21 1.329983
F4 C22 1.332736
F5 C22 1.330502
F6 C22 1.335366
O7 C13 1.389309
O7 C30 1.426120
O8 C26 1.211032
O9 C28 1.216379
N10 C28 1.400214
N10 C19 1.424451
N10 C26 1.403559
N11 N12 1.340252
N11 C31 1.337506
N11 C37 1.444261
N12 C32 1.315291
C13 C14 1.537811
C13 C22 1.571635
C13 C21 1.550911
C14 C15 1.409488
C14 C20 1.399359
C15 C18 1.395804
C15 C16 1.516675
C16 H38 1.094912
C16 H39 1.084603
C16 C17 1.537935
C17 H40 1.093666
C17 C25 1.523085
C17 C24 1.524138
C18 H41 1.082173
C18 C19 1.379414
C19 C23 1.383908
C20 H42 1.078537
C20 C23 1.378752
C23 H43 1.082285
C24 H45 1.091041
C24 H44 1.092489
C24 H46 1.091614
C25 H47 1.091223
C25 H48 1.091941
C25 H49 1.091315
C26 C27 1.512243
C27 C34 1.531325
C27 C33 1.523909
C27 H50 1.088015
C28 C29 1.456376
C29 C32 1.416541
C29 C31 1.388720
C30 H51 1.090373
C30 H52 1.087372
C30 H53 1.091171
C31 C35 1.482305
C32 C36 1.487706
C33 H56 1.089941
C33 H54 1.089944
C33 H55 1.090283
C34 H57 1.089953
C34 H58 1.089832
C34 H59 1.091436
C35 H62 1.091371
C35 H60 1.090752
C35 H61 1.086325
C36 H64 1.091031
C36 H65 1.088975
C36 H63 1.088992
C37 H66 1.084954
C37 H68 1.089023
C37 H67 1.088389

Solvation input

CPCM Dielectric -0.04670833Eh

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 -1960.59650941 Eh
Nuclear Repulsion 4730.99676003 Eh
Electronic Energy -6691.59326943 Eh
One Electron Energy -12107.83385081 Eh
Two Electron Energy 5416.24058138 Eh
Potential Energy -3913.39859633 Eh
Kinetic Energy 1952.80208693 Eh
Virial Ratio 2.00399140
Dispersion correction -0.044740428 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 59.50254 -58.34155 1.16099
y -0.52130 2.98249 2.46119
z 31.51800 -32.04849 -0.53049
μ [Debye] 7.04713

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59650941 Eh
Final Single Point Energy -1960.64124983
CPCM Dielectric -0.04670833 Eh
Nuclear Repulsion 4730.99676003 Eh
Dispersion correction -0.044740428 Eh

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