GENERAL INFO

Title: Pyflubumide_CONF85_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347183
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 1.333958
F2 C21 1.328629
F3 C21 1.330713
F4 C22 1.333171
F5 C22 1.330608
F6 C22 1.335501
O7 C30 1.426341
O7 C13 1.388958
O8 C26 1.212169
O9 C28 1.215723
N10 C28 1.406615
N10 C26 1.397758
N10 C19 1.426100
N11 C31 1.337467
N11 C37 1.444497
N11 N12 1.342666
N12 C32 1.313477
C13 C14 1.539359
C13 C22 1.571918
C13 C21 1.551162
C14 C15 1.411269
C14 C20 1.398873
C15 C18 1.397112
C15 C16 1.518334
C16 H38 1.094886
C16 H39 1.084095
C16 C17 1.536798
C17 H40 1.093591
C17 C24 1.524579
C17 C25 1.523264
C18 H41 1.081786
C18 C19 1.380755
C19 C23 1.383553
C20 H42 1.078322
C20 C23 1.379155
C23 H43 1.082715
C24 H45 1.091344
C24 H46 1.092528
C24 H44 1.091164
C25 H47 1.091666
C25 H48 1.091382
C25 H49 1.091614
C26 C27 1.512935
C27 C33 1.530797
C27 H50 1.088278
C27 C34 1.524610
C28 C29 1.450494
C29 C31 1.390191
C29 C32 1.415537
C30 H53 1.091049
C30 H52 1.087345
C30 H51 1.090214
C31 C35 1.481820
C32 C36 1.486158
C33 H55 1.089539
C33 H54 1.089619
C33 H56 1.091171
C34 H57 1.090071
C34 H58 1.089635
C34 H59 1.089648
C35 H61 1.091218
C35 H62 1.090249
C35 H60 1.086848
C36 H63 1.088451
C36 H65 1.090241
C36 H64 1.090705
C37 H66 1.085202
C37 H68 1.088029
C37 H67 1.089294

Solvation input

CPCM Dielectric -0.04864061Eh

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 -1960.59784794 Eh
Nuclear Repulsion 4731.01555090 Eh
Electronic Energy -6691.61339884 Eh
One Electron Energy -12106.89782621 Eh
Two Electron Energy 5415.28442737 Eh
Potential Energy -3913.39324038 Eh
Kinetic Energy 1952.79539244 Eh
Virial Ratio 2.00399553
Dispersion correction -0.045324677 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 55.24103 -54.82427 0.41676
y -20.67038 20.39442 -0.27596
z -41.28805 38.10945 -3.17860
μ [Debye] 8.17864

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59784794 Eh
Final Single Point Energy -1960.64317262
CPCM Dielectric -0.04864061 Eh
Nuclear Repulsion 4731.0155509 Eh
Dispersion correction -0.045324677 Eh

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