GENERAL INFO

Title: Pyflubumide_CONF67_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347194
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 1.330570
F2 C21 1.331918
F3 C21 1.334999
F4 C22 1.330858
F5 C22 1.332411
F6 C22 1.336023
O7 C13 1.389116
O7 C30 1.426206
O8 C26 1.210232
O9 C28 1.215828
N10 C28 1.405872
N10 C26 1.407367
N10 C19 1.425318
N11 N12 1.341337
N11 C31 1.337600
N11 C37 1.443828
N12 C32 1.313905
C13 C14 1.538684
C13 C22 1.563657
C13 C21 1.555450
C14 C15 1.406744
C14 C20 1.400010
C15 C16 1.514296
C15 C18 1.397862
C16 H38 1.083248
C16 C17 1.539548
C16 H39 1.094363
C17 H40 1.095765
C17 C25 1.523441
C17 C24 1.522903
C18 C19 1.379592
C18 H41 1.083859
C19 C23 1.385712
C20 C23 1.378657
C20 H42 1.078017
C23 H43 1.081392
C24 H45 1.091887
C24 H44 1.091343
C24 H46 1.091767
C25 H49 1.091585
C25 H47 1.092646
C25 H48 1.091218
C26 C27 1.516507
C27 C34 1.522699
C27 C33 1.532137
C27 H50 1.089363
C28 C29 1.454947
C29 C32 1.416285
C29 C31 1.390745
C30 H52 1.090615
C30 H51 1.087607
C30 H53 1.088486
C31 C35 1.482314
C32 C36 1.486859
C33 H54 1.089735
C33 H56 1.089919
C33 H55 1.091307
C34 H59 1.089503
C34 H57 1.089929
C34 H58 1.090535
C35 H60 1.091276
C35 H62 1.091194
C35 H61 1.086242
C36 H64 1.090764
C36 H63 1.089031
C36 H65 1.090810
C37 H68 1.089326
C37 H67 1.085067
C37 H66 1.088531

Solvation input

CPCM Dielectric -0.04538825Eh

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 -1960.59226271 Eh
Nuclear Repulsion 4793.73157075 Eh
Electronic Energy -6754.32383346 Eh
One Electron Energy -12232.83971270 Eh
Two Electron Energy 5478.51587924 Eh
Potential Energy -3913.36761984 Eh
Kinetic Energy 1952.77535713 Eh
Virial Ratio 2.00400297
Dispersion correction -0.048886423 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 54.94952 -55.54808 -0.59857
y 29.22016 -27.53871 1.68145
z 6.75852 -8.62275 -1.86423
μ [Debye] 6.56006

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59226271 Eh
Final Single Point Energy -1960.64114914
CPCM Dielectric -0.04538825 Eh
Nuclear Repulsion 4793.73157075 Eh
Dispersion correction -0.048886423 Eh

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