GENERAL INFO

Title: Pyflubumide_CONF62_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347269
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 1.331978
F2 C21 1.333516
F3 C21 1.329094
F4 C22 1.336314
F5 C22 1.333145
F6 C22 1.330191
O7 C13 1.386718
O7 C30 1.424010
O8 C26 1.210500
O9 C28 1.210116
N10 C28 1.406430
N10 C19 1.431097
N10 C26 1.397894
N11 C31 1.340390
N11 C37 1.442460
N11 N12 1.337637
N12 C32 1.315812
C13 C22 1.572869
C13 C14 1.540217
C13 C21 1.553239
C14 C20 1.398820
C14 C15 1.410511
C15 C16 1.517197
C15 C18 1.398243
C16 H39 1.083848
C16 H38 1.095341
C16 C17 1.538018
C17 C25 1.523304
C17 H40 1.094123
C17 C24 1.524712
C18 H41 1.081861
C18 C19 1.378956
C19 C23 1.383030
C20 C23 1.378431
C20 H42 1.078337
C23 H43 1.082679
C24 H44 1.091518
C24 H46 1.092848
C24 H45 1.091877
C25 H48 1.091339
C25 H47 1.091658
C25 H49 1.091429
C26 C27 1.514530
C27 C33 1.527885
C27 H50 1.088358
C27 C34 1.528457
C28 C29 1.463211
C29 C32 1.413953
C29 C31 1.385341
C30 H51 1.090837
C30 H52 1.087919
C30 H53 1.091655
C31 C35 1.482878
C32 C36 1.488487
C33 H55 1.090552
C33 H56 1.091285
C33 H54 1.089904
C34 H57 1.090950
C34 H58 1.089520
C34 H59 1.090364
C35 H62 1.091383
C35 H60 1.087129
C35 H61 1.091849
C36 H63 1.088009
C36 H65 1.092069
C36 H64 1.089201
C37 H68 1.088997
C37 H66 1.085648
C37 H67 1.089825

Solvation input

CPCM Dielectric -0.03773344Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1960.60773164 Eh
Nuclear Repulsion 4757.14732746 Eh
Electronic Energy -6717.75505910 Eh
One Electron Energy -12160.02854640 Eh
Two Electron Energy 5442.27348730 Eh
Potential Energy -3913.38358083 Eh
Kinetic Energy 1952.77584919 Eh
Virial Ratio 2.00401064
Dispersion correction -0.045824628 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 56.29880 -55.72069 0.57810
y -4.88507 5.71656 0.83150
z -34.74269 34.59945 -0.14323
μ [Debye] 2.59974

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60773164 Eh
Final Single Point Energy -1960.65355627
CPCM Dielectric -0.03773344 Eh
Nuclear Repulsion 4757.14732746 Eh
Dispersion correction -0.045824628 Eh

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