GENERAL INFO

Title: Pyflubumide_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347213
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 1.329838
F2 C21 1.330998
F3 C21 1.333463
F4 C22 1.333652
F5 C22 1.330280
F6 C22 1.335992
O7 C30 1.425653
O7 C13 1.389799
O8 C26 1.210729
O9 C28 1.217039
N10 C28 1.404183
N10 C19 1.421925
N10 C26 1.403277
N11 C37 1.443623
N11 N12 1.341076
N11 C31 1.336217
N12 C32 1.314793
C13 C14 1.537054
C13 C22 1.571757
C13 C21 1.550733
C14 C20 1.401207
C14 C15 1.406597
C15 C18 1.398233
C15 C16 1.516785
C16 H39 1.084456
C16 H38 1.094782
C16 C17 1.539419
C17 C24 1.523764
C17 H40 1.094315
C17 C25 1.523428
C18 H41 1.082151
C18 C19 1.379336
C19 C23 1.386337
C20 H42 1.078495
C20 C23 1.376541
C23 H43 1.081704
C24 H44 1.091272
C24 H45 1.091449
C24 H46 1.092599
C25 H47 1.091532
C25 H48 1.091382
C25 H49 1.091340
C26 C27 1.512776
C27 C34 1.531441
C27 H50 1.088413
C27 C33 1.523751
C28 C29 1.452676
C29 C31 1.390675
C29 C32 1.417037
C30 H51 1.087383
C30 H52 1.091270
C30 H53 1.090250
C31 C35 1.482456
C32 C36 1.487162
C33 H54 1.090290
C33 H56 1.089872
C33 H55 1.089801
C34 H59 1.089946
C34 H58 1.091420
C34 H57 1.089855
C35 H61 1.086290
C35 H62 1.091414
C35 H60 1.090569
C36 H64 1.090863
C36 H63 1.088862
C36 H65 1.089098
C37 H68 1.085037
C37 H67 1.088465
C37 H66 1.089139

Solvation input

CPCM Dielectric -0.04690103Eh

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 -1960.59744736 Eh
Nuclear Repulsion 4755.57702174 Eh
Electronic Energy -6716.17446910 Eh
One Electron Energy -12156.70799193 Eh
Two Electron Energy 5440.53352282 Eh
Potential Energy -3913.39310538 Eh
Kinetic Energy 1952.79565802 Eh
Virial Ratio 2.00399519
Dispersion correction -0.047633358 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 60.75081 -59.58797 1.16284
y 23.28573 -21.12460 2.16113
z -25.33941 24.29926 -1.04015
μ [Debye] 6.77502

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59744736 Eh
Final Single Point Energy -1960.64508072
CPCM Dielectric -0.04690103 Eh
Nuclear Repulsion 4755.57702174 Eh
Dispersion correction -0.047633358 Eh

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