GENERAL INFO

Title: Pyflubumide_CONF163_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347238
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 1.335008
F2 C21 1.331402
F3 C21 1.332820
F4 C22 1.330997
F5 C22 1.329042
F6 C22 1.333314
O7 C13 1.390333
O7 C30 1.424330
O8 C26 1.213703
O9 C28 1.216139
N10 C19 1.425327
N10 C28 1.414131
N10 C26 1.395207
N11 C37 1.445444
N11 N12 1.342784
N11 C31 1.333988
N12 C32 1.312699
C13 C21 1.571208
C13 C22 1.551466
C13 C14 1.539056
C14 C20 1.399597
C14 C15 1.410120
C15 C16 1.516657
C15 C18 1.396136
C16 H38 1.083910
C16 H39 1.094828
C16 C17 1.540194
C17 C24 1.524032
C17 C25 1.523882
C17 H40 1.093761
C18 C19 1.379048
C18 H41 1.082167
C19 C23 1.383877
C20 H42 1.078777
C20 C23 1.380246
C23 H43 1.082458
C24 H46 1.091354
C24 H45 1.090672
C24 H44 1.091260
C25 H49 1.092614
C25 H48 1.091485
C25 H47 1.091238
C26 C27 1.514310
C27 H50 1.088763
C27 C34 1.520104
C27 C33 1.534388
C28 C29 1.447323
C29 C31 1.394023
C29 C32 1.420815
C30 H53 1.091301
C30 H52 1.090553
C30 H51 1.087487
C31 C35 1.482097
C32 C36 1.488028
C33 H54 1.091148
C33 H55 1.089835
C33 H56 1.090176
C34 H58 1.090014
C34 H59 1.090508
C34 H57 1.089805
C35 H61 1.089208
C35 H60 1.086940
C35 H62 1.091501
C36 H63 1.091739
C36 H65 1.089053
C36 H64 1.088843
C37 H66 1.084931
C37 H68 1.087992
C37 H67 1.088728

Solvation input

CPCM Dielectric -0.04896174Eh

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 -1960.59592085 Eh
Nuclear Repulsion 4620.58419949 Eh
Electronic Energy -6581.18012034 Eh
One Electron Energy -11888.04690042 Eh
Two Electron Energy 5306.86678008 Eh
Potential Energy -3913.37190372 Eh
Kinetic Energy 1952.77598287 Eh
Virial Ratio 2.00400452
Dispersion correction -0.044246883 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 76.16355 -72.49109 3.67246
y -7.03124 5.03885 -1.99238
z 25.30252 -26.11746 -0.81494
μ [Debye] 10.82002

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59592085 Eh
Final Single Point Energy -1960.64016774
CPCM Dielectric -0.04896174 Eh
Nuclear Repulsion 4620.58419949 Eh
Dispersion correction -0.044246883 Eh

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