GENERAL INFO

Title: Pyflubumide_CONF125_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347309
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 1.336066
F2 C21 1.329531
F3 C21 1.333877
F4 C22 1.331204
F5 C22 1.329709
F6 C22 1.333889
O7 C13 1.386997
O7 C30 1.423409
O8 C26 1.209165
O9 C28 1.213645
N10 C28 1.405990
N10 C19 1.425273
N10 C26 1.404756
N11 C31 1.338380
N11 C37 1.443085
N11 N12 1.339687
N12 C32 1.313187
C13 C22 1.550710
C13 C14 1.536914
C13 C21 1.571694
C14 C20 1.399347
C14 C15 1.407581
C15 C16 1.515702
C15 C18 1.396779
C16 H39 1.095175
C16 H38 1.084452
C16 C17 1.539383
C17 H40 1.094422
C17 C24 1.523401
C17 C25 1.524494
C18 H41 1.082560
C18 C19 1.379436
C19 C23 1.384325
C20 C23 1.376983
C20 H42 1.078425
C23 H43 1.082131
C24 H44 1.091364
C24 H46 1.091414
C24 H45 1.091557
C25 H47 1.092802
C25 H49 1.092051
C25 H48 1.091514
C26 C27 1.514579
C27 C34 1.526014
C27 C33 1.530423
C27 H50 1.088241
C28 C29 1.457251
C29 C31 1.390173
C29 C32 1.417064
C30 H53 1.091664
C30 H52 1.091183
C30 H51 1.087847
C31 C35 1.482693
C32 C36 1.487028
C33 H54 1.091577
C33 H56 1.090520
C33 H55 1.090031
C34 H58 1.090692
C34 H59 1.089776
C34 H57 1.090398
C35 H61 1.091835
C35 H60 1.086758
C35 H62 1.091566
C36 H65 1.088960
C36 H63 1.090678
C36 H64 1.090078
C37 H66 1.085612
C37 H67 1.089419
C37 H68 1.089658

Solvation input

CPCM Dielectric -0.04069464Eh

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 -1960.60826138 Eh
Nuclear Repulsion 4767.17191491 Eh
Electronic Energy -6727.78017629 Eh
One Electron Energy -12179.10732974 Eh
Two Electron Energy 5451.32715345 Eh
Potential Energy -3913.40639855 Eh
Kinetic Energy 1952.79813718 Eh
Virial Ratio 2.00399945
Dispersion correction -0.045692926 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 49.52385 -49.55566 -0.03182
y -45.05157 43.45980 -1.59177
z -10.23198 6.92370 -3.30827
μ [Debye] 9.33204

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60826138 Eh
Final Single Point Energy -1960.6539543
CPCM Dielectric -0.04069464 Eh
Nuclear Repulsion 4767.17191491 Eh
Dispersion correction -0.045692926 Eh

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