GENERAL INFO

Title: Pyflubumide_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347298
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 1.330084
F2 C21 1.331765
F3 C21 1.334574
F4 C22 1.333959
F5 C22 1.330577
F6 C22 1.336327
O7 C30 1.423613
O7 C13 1.387365
O8 C26 1.207676
O9 C28 1.213824
N10 C28 1.407254
N10 C26 1.411238
N10 C19 1.423253
N11 C37 1.442577
N11 N12 1.339058
N11 C31 1.336661
N12 C32 1.314334
C13 C14 1.538011
C13 C22 1.572592
C13 C21 1.551789
C14 C20 1.401371
C14 C15 1.406117
C15 C18 1.398633
C15 C16 1.516941
C16 H39 1.084489
C16 H38 1.095062
C16 C17 1.540700
C17 H40 1.094514
C17 C24 1.524027
C17 C25 1.523959
C18 H41 1.082382
C18 C19 1.379615
C19 C23 1.386796
C20 H42 1.078687
C20 C23 1.376526
C23 H43 1.081541
C24 H45 1.091826
C24 H46 1.092764
C24 H44 1.091705
C25 H47 1.091184
C25 H48 1.091159
C25 H49 1.090843
C26 C27 1.518702
C27 H50 1.090106
C27 C33 1.523082
C27 C34 1.530798
C28 C29 1.457178
C29 C31 1.391840
C29 C32 1.418322
C30 H51 1.087815
C30 H52 1.091760
C30 H53 1.090747
C31 C35 1.483478
C32 C36 1.487858
C33 H56 1.090368
C33 H54 1.089789
C33 H55 1.090991
C34 H57 1.091684
C34 H58 1.089687
C34 H59 1.090295
C35 H61 1.086372
C35 H62 1.092200
C35 H60 1.090911
C36 H64 1.090941
C36 H63 1.089436
C36 H65 1.088600
C37 H66 1.085582
C37 H68 1.088661
C37 H67 1.089852

Solvation input

CPCM Dielectric -0.03728342Eh

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 -1960.60762386 Eh
Nuclear Repulsion 4765.79756292 Eh
Electronic Energy -6726.40518678 Eh
One Electron Energy -12177.24213055 Eh
Two Electron Energy 5450.83694377 Eh
Potential Energy -3913.36921364 Eh
Kinetic Energy 1952.76158978 Eh
Virial Ratio 2.00401792
Dispersion correction -0.048062599 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 61.39262 -60.06201 1.33061
y 24.54953 -22.57155 1.97798
z -23.01292 21.88823 -1.12468
μ [Debye] 6.69986

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60762386 Eh
Final Single Point Energy -1960.65568646
CPCM Dielectric -0.03728342 Eh
Nuclear Repulsion 4765.79756292 Eh
Dispersion correction -0.048062599 Eh

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