GENERAL INFO

Title: Pyflubumide_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347219
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 1.336602
F2 C21 1.329778
F3 C21 1.333395
F4 C22 1.331001
F5 C22 1.329076
F6 C22 1.333879
O7 C30 1.425542
O7 C13 1.389418
O8 C26 1.211548
O9 C28 1.216285
N10 C28 1.407147
N10 C26 1.402299
N10 C19 1.424537
N11 N12 1.341694
N11 C31 1.336828
N11 C37 1.443656
N12 C32 1.312758
C13 C14 1.538053
C13 C21 1.571698
C13 C22 1.551640
C14 C20 1.401194
C14 C15 1.406355
C15 C18 1.398245
C15 C16 1.516109
C16 H38 1.084437
C16 H39 1.094744
C16 C17 1.539723
C17 C24 1.524071
C17 C25 1.523625
C17 H40 1.094404
C18 C19 1.378924
C18 H41 1.082469
C19 C23 1.385149
C20 C23 1.376790
C20 H42 1.078204
C23 H43 1.081595
C24 H45 1.091252
C24 H46 1.090693
C24 H44 1.091964
C25 H48 1.091494
C25 H47 1.091239
C25 H49 1.092417
C26 C27 1.513079
C27 C33 1.530847
C27 H50 1.088057
C27 C34 1.524963
C28 C29 1.451109
C29 C32 1.417651
C29 C31 1.392032
C30 H53 1.087279
C30 H52 1.091244
C30 H51 1.090227
C31 C35 1.482445
C32 C36 1.486544
C33 H56 1.089519
C33 H55 1.089417
C33 H54 1.090679
C34 H57 1.089760
C34 H58 1.089400
C34 H59 1.089367
C35 H60 1.091374
C35 H62 1.090928
C35 H61 1.086088
C36 H65 1.090483
C36 H64 1.088432
C36 H63 1.090240
C37 H67 1.085011
C37 H68 1.089083
C37 H66 1.088622

Solvation input

CPCM Dielectric -0.04605530Eh

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 -1960.59733680 Eh
Nuclear Repulsion 4772.82032782 Eh
Electronic Energy -6733.41766461 Eh
One Electron Energy -12190.76704350 Eh
Two Electron Energy 5457.34937889 Eh
Potential Energy -3913.40126604 Eh
Kinetic Energy 1952.80392925 Eh
Virial Ratio 2.00399088
Dispersion correction -0.047630178 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 60.34527 -59.94996 0.39530
y 20.23337 -19.46833 0.76505
z 13.63779 -15.23869 -1.60091
μ [Debye] 4.62052

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.5973368 Eh
Final Single Point Energy -1960.64496698
CPCM Dielectric -0.0460553 Eh
Nuclear Repulsion 4772.82032782 Eh
Dispersion correction -0.047630178 Eh

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