GENERAL INFO

Title: Pyflubumide_CONF81_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347185
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 1.335623
F2 C21 1.329912
F3 C21 1.333688
F4 C22 1.331217
F5 C22 1.329483
F6 C22 1.333354
O7 C30 1.426061
O7 C13 1.390092
O8 C26 1.211027
O9 C28 1.216130
N10 C19 1.424770
N10 C26 1.403690
N10 C28 1.399323
N11 C37 1.443878
N11 N12 1.339398
N11 C31 1.338016
N12 C32 1.315819
C13 C21 1.571131
C13 C14 1.536843
C13 C22 1.550246
C14 C15 1.408383
C14 C20 1.399861
C15 C18 1.395648
C15 C16 1.516162
C16 H38 1.084163
C16 H39 1.095131
C16 C17 1.537638
C17 H40 1.093721
C17 C25 1.523843
C17 C24 1.523078
C18 H41 1.082209
C18 C19 1.379619
C19 C23 1.383904
C20 C23 1.378382
C20 H42 1.078756
C23 H43 1.081691
C24 H46 1.091558
C24 H44 1.091223
C24 H45 1.091207
C25 H47 1.091566
C25 H48 1.092481
C25 H49 1.091069
C26 C27 1.513017
C27 C33 1.525483
C27 C34 1.530687
C27 H50 1.088117
C28 C29 1.459463
C29 C32 1.415719
C29 C31 1.388887
C30 H53 1.090714
C30 H51 1.091225
C30 H52 1.087322
C31 C35 1.482498
C32 C36 1.488470
C33 H54 1.090359
C33 H56 1.089330
C33 H55 1.089848
C34 H58 1.091192
C34 H59 1.089963
C34 H57 1.089788
C35 H62 1.091108
C35 H60 1.086073
C35 H61 1.091291
C36 H65 1.090679
C36 H64 1.089571
C36 H63 1.088029
C37 H66 1.088722
C37 H68 1.084963
C37 H67 1.088851

Solvation input

CPCM Dielectric -0.04713653Eh

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 -1960.59500333 Eh
Nuclear Repulsion 4769.70411949 Eh
Electronic Energy -6730.29912282 Eh
One Electron Energy -12184.65309851 Eh
Two Electron Energy 5454.35397569 Eh
Potential Energy -3913.40067683 Eh
Kinetic Energy 1952.80567350 Eh
Virial Ratio 2.00398879
Dispersion correction -0.045832457 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 59.95834 -58.71400 1.24434
y 23.54505 -20.85063 2.69442
z -18.37968 19.65705 1.27737
μ [Debye] 8.21279

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59500333 Eh
Final Single Point Energy -1960.64083579
CPCM Dielectric -0.04713653 Eh
Nuclear Repulsion 4769.70411949 Eh
Dispersion correction -0.045832457 Eh

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