GENERAL INFO

Title: Pyflubumide_CONF51_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347203
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 1.335734
F2 C21 1.330171
F3 C21 1.333298
F4 C22 1.332436
F5 C22 1.331563
F6 C22 1.329608
O7 C30 1.423813
O7 C13 1.389336
O8 C26 1.211244
O9 C28 1.216593
N10 C28 1.402402
N10 C19 1.425336
N10 C26 1.404227
N11 C31 1.338367
N11 C37 1.444395
N11 N12 1.341760
N12 C32 1.313450
C13 C14 1.538528
C13 C21 1.569470
C13 C22 1.552324
C14 C20 1.399564
C14 C15 1.411995
C15 C16 1.516684
C15 C18 1.395659
C16 C17 1.538921
C16 H39 1.083349
C16 H38 1.095065
C17 H40 1.094006
C17 C24 1.523967
C17 C25 1.523411
C18 H41 1.082161
C18 C19 1.379314
C19 C23 1.382691
C20 C23 1.378767
C20 H42 1.077340
C23 H43 1.082035
C24 H46 1.091580
C24 H44 1.092661
C24 H45 1.091066
C25 H49 1.091433
C25 H47 1.091386
C25 H48 1.091446
C26 C27 1.511886
C27 C33 1.525138
C27 H50 1.088053
C27 C34 1.531439
C28 C29 1.453888
C29 C31 1.390011
C29 C32 1.416169
C30 H53 1.087841
C30 H51 1.090441
C30 H52 1.091397
C31 C35 1.482069
C32 C36 1.486296
C33 H56 1.089350
C33 H55 1.089811
C33 H54 1.090377
C34 H57 1.091372
C34 H58 1.089983
C34 H59 1.089799
C35 H61 1.091378
C35 H62 1.091286
C35 H60 1.086374
C36 H65 1.088525
C36 H63 1.090019
C36 H64 1.090387
C37 H66 1.084994
C37 H68 1.088985
C37 H67 1.088710

Solvation input

CPCM Dielectric -0.04733277Eh

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 -1960.59683489 Eh
Nuclear Repulsion 4749.85832109 Eh
Electronic Energy -6710.45515598 Eh
One Electron Energy -12144.55745700 Eh
Two Electron Energy 5434.10230102 Eh
Potential Energy -3913.40696367 Eh
Kinetic Energy 1952.81012878 Eh
Virial Ratio 2.00398744
Dispersion correction -0.045313292 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 53.19031 -53.22504 -0.03473
y 4.34210 -2.04761 2.29449
z 42.34447 -40.80883 1.53564
μ [Debye] 7.01835

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59683489 Eh
Final Single Point Energy -1960.64214818
CPCM Dielectric -0.04733277 Eh
Nuclear Repulsion 4749.85832109 Eh
Dispersion correction -0.045313292 Eh

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