GENERAL INFO

Title: Pyflubumide_CONF82_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347184
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 1.333372
F2 C21 1.328873
F3 C21 1.331594
F4 C22 1.333056
F5 C22 1.330606
F6 C22 1.336003
O7 C30 1.425737
O7 C13 1.389524
O8 C26 1.212764
O9 C28 1.214778
N10 C28 1.408599
N10 C19 1.426641
N10 C26 1.395996
N11 N12 1.342617
N11 C37 1.444412
N11 C31 1.337892
N12 C32 1.313400
C13 C22 1.572164
C13 C14 1.539074
C13 C21 1.550316
C14 C20 1.398796
C14 C15 1.411102
C15 C18 1.397222
C15 C16 1.518067
C16 C17 1.537316
C16 H38 1.094946
C16 H39 1.084052
C17 C25 1.523414
C17 H40 1.093748
C17 C24 1.524250
C18 H41 1.081777
C18 C19 1.380299
C19 C23 1.383602
C20 H42 1.078319
C20 C23 1.379041
C23 H43 1.082607
C24 H46 1.092555
C24 H44 1.091307
C24 H45 1.091419
C25 H48 1.091385
C25 H49 1.091729
C25 H47 1.091491
C26 C27 1.513670
C27 C33 1.530079
C27 H50 1.088653
C27 C34 1.525746
C28 C29 1.451067
C29 C32 1.415472
C29 C31 1.389759
C30 H52 1.091219
C30 H51 1.087396
C30 H53 1.090460
C31 C35 1.481900
C32 C36 1.486126
C33 H55 1.090010
C33 H54 1.089824
C33 H56 1.091247
C34 H57 1.090593
C34 H58 1.089698
C34 H59 1.090022
C35 H62 1.091363
C35 H60 1.090258
C35 H61 1.086962
C36 H63 1.088657
C36 H65 1.090397
C36 H64 1.091170
C37 H68 1.085138
C37 H67 1.088131
C37 H66 1.089320

Solvation input

CPCM Dielectric -0.04844988Eh

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 -1960.59793387 Eh
Nuclear Repulsion 4732.68822131 Eh
Electronic Energy -6693.28615518 Eh
One Electron Energy -12110.30865792 Eh
Two Electron Energy 5417.02250274 Eh
Potential Energy -3913.38541823 Eh
Kinetic Energy 1952.78748436 Eh
Virial Ratio 2.00399964
Dispersion correction -0.045445773 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 56.03327 -55.48049 0.55278
y -16.24728 16.21818 -0.02910
z -42.48669 39.31655 -3.17015
μ [Debye] 8.17979

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59793387 Eh
Final Single Point Energy -1960.64337964
CPCM Dielectric -0.04844988 Eh
Nuclear Repulsion 4732.68822131 Eh
Dispersion correction -0.045445773 Eh

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