GENERAL INFO

Title: Pyflubumide_CONF79_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347186
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 1.330941
F2 C21 1.336524
F3 C21 1.332386
F4 C22 1.332038
F5 C22 1.334630
F6 C22 1.331814
O7 C13 1.386730
O7 C30 1.425734
O8 C26 1.210525
O9 C28 1.218180
N10 C26 1.405081
N10 C19 1.423273
N10 C28 1.403151
N11 N12 1.341763
N11 C37 1.444477
N11 C31 1.334977
N12 C32 1.314579
C13 C21 1.566271
C13 C14 1.537791
C13 C22 1.555538
C14 C15 1.408629
C14 C20 1.398674
C15 C18 1.398946
C15 C16 1.513370
C16 H38 1.094341
C16 H39 1.086383
C16 C17 1.539658
C17 C24 1.522924
C17 H40 1.091971
C17 C25 1.524308
C18 H41 1.083352
C18 C19 1.381270
C19 C23 1.385372
C20 C23 1.378472
C20 H42 1.078577
C23 H43 1.081731
C24 H45 1.091838
C24 H46 1.090355
C24 H44 1.093376
C25 H48 1.091224
C25 H47 1.092892
C25 H49 1.091868
C26 C27 1.513152
C27 H50 1.088491
C27 C33 1.523896
C27 C34 1.531467
C28 C29 1.450996
C29 C31 1.392457
C29 C32 1.417641
C30 H51 1.088961
C30 H53 1.087602
C30 H52 1.090886
C31 C35 1.483127
C32 C36 1.487002
C33 H54 1.090682
C33 H56 1.090320
C33 H55 1.090388
C34 H59 1.090225
C34 H57 1.091471
C34 H58 1.090198
C35 H60 1.091766
C35 H62 1.086891
C35 H61 1.090358
C36 H64 1.088904
C36 H63 1.089106
C36 H65 1.090587
C37 H66 1.088343
C37 H68 1.085084
C37 H67 1.089339

Solvation input

CPCM Dielectric -0.04517231Eh

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 -1960.59467092 Eh
Nuclear Repulsion 4729.25667479 Eh
Electronic Energy -6689.85134571 Eh
One Electron Energy -12104.60629003 Eh
Two Electron Energy 5414.75494432 Eh
Potential Energy -3913.36697908 Eh
Kinetic Energy 1952.77230817 Eh
Virial Ratio 2.00400577
Dispersion correction -0.047022225 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 56.60166 -56.35405 0.24761
y 35.02290 -32.04897 2.97393
z -14.41551 14.61898 0.20347
μ [Debye] 7.60289

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59467092 Eh
Final Single Point Energy -1960.64169314
CPCM Dielectric -0.04517231 Eh
Nuclear Repulsion 4729.25667479 Eh
Dispersion correction -0.047022225 Eh

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