GENERAL INFO

Title: Pyflubumide_CONF133_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347243
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 1.330993
F2 C21 1.334899
F3 C21 1.331371
F4 C22 1.332156
F5 C22 1.336336
F6 C22 1.331553
O7 C30 1.425605
O7 C13 1.387694
O8 C26 1.211167
O9 C28 1.217333
N10 C28 1.406472
N10 C26 1.401365
N10 C19 1.422617
N11 C31 1.337141
N11 C37 1.444839
N11 N12 1.343175
N12 C32 1.312399
C13 C21 1.554859
C13 C14 1.537487
C13 C22 1.565213
C14 C15 1.408395
C14 C20 1.398411
C15 C18 1.398813
C15 C16 1.513235
C16 H39 1.094507
C16 C17 1.538905
C16 H38 1.085962
C17 C24 1.524086
C17 H40 1.091740
C17 C25 1.521889
C18 H41 1.083685
C18 C19 1.381368
C19 C23 1.384797
C20 H42 1.078146
C20 C23 1.378029
C23 H43 1.081659
C24 H46 1.092861
C24 H45 1.091890
C24 H44 1.091185
C25 H47 1.091458
C25 H48 1.089912
C25 H49 1.093133
C26 C27 1.513188
C27 C33 1.531380
C27 H50 1.088574
C27 C34 1.523569
C28 C29 1.448950
C29 C31 1.392743
C29 C32 1.417472
C30 H52 1.087528
C30 H51 1.088568
C30 H53 1.090598
C31 C35 1.482535
C32 C36 1.486338
C33 H55 1.089986
C33 H54 1.089882
C33 H56 1.091449
C34 H57 1.090313
C34 H58 1.089747
C34 H59 1.089817
C35 H61 1.091393
C35 H60 1.090407
C35 H62 1.086728
C36 H65 1.088475
C36 H64 1.090240
C36 H63 1.090453
C37 H68 1.085046
C37 H67 1.088130
C37 H66 1.088956

Solvation input

CPCM Dielectric -0.04675610Eh

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 -1960.59559075 Eh
Nuclear Repulsion 4737.40338896 Eh
Electronic Energy -6697.99897971 Eh
One Electron Energy -12120.33575729 Eh
Two Electron Energy 5422.33677758 Eh
Potential Energy -3913.39062308 Eh
Kinetic Energy 1952.79503232 Eh
Virial Ratio 2.00399456
Dispersion correction -0.046664377 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 56.07030 -56.72641 -0.65611
y 27.75193 -25.90770 1.84423
z 12.01024 -14.03487 -2.02464
μ [Debye] 7.15814

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59559075 Eh
Final Single Point Energy -1960.64225513
CPCM Dielectric -0.0467561 Eh
Nuclear Repulsion 4737.40338896 Eh
Dispersion correction -0.046664377 Eh

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