GENERAL INFO

Title: Pyflubumide_CONF107_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347314
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 1.335927
F2 C21 1.330074
F3 C21 1.333403
F4 C22 1.330689
F5 C22 1.329013
F6 C22 1.333979
O7 C13 1.387892
O7 C30 1.423059
O8 C26 1.208314
O9 C28 1.212774
N10 C19 1.424908
N10 C26 1.408661
N10 C28 1.407678
N11 C31 1.338325
N11 N12 1.340084
N11 C37 1.442813
N12 C32 1.312777
C13 C14 1.537652
C13 C21 1.571189
C13 C22 1.551227
C14 C20 1.399051
C14 C15 1.409116
C15 C18 1.395620
C15 C16 1.516711
C16 H39 1.095424
C16 H38 1.083911
C16 C17 1.540151
C17 H40 1.094158
C17 C24 1.523553
C17 C25 1.524220
C18 H41 1.081775
C18 C19 1.379813
C19 C23 1.384405
C20 H42 1.078835
C20 C23 1.378914
C23 H43 1.082246
C24 H45 1.091723
C24 H44 1.091503
C24 H46 1.091284
C25 H49 1.092105
C25 H47 1.092738
C25 H48 1.091532
C26 C27 1.517668
C27 C34 1.522640
C27 H50 1.089684
C27 C33 1.531549
C28 C29 1.456550
C29 C32 1.417424
C29 C31 1.390648
C30 H53 1.091855
C30 H52 1.091189
C30 H51 1.087980
C31 C35 1.482925
C32 C36 1.487208
C33 H55 1.091614
C33 H54 1.089853
C33 H56 1.090153
C34 H57 1.089803
C34 H58 1.090464
C34 H59 1.090626
C35 H62 1.091709
C35 H60 1.091536
C35 H61 1.086125
C36 H64 1.089097
C36 H63 1.090380
C36 H65 1.090642
C37 H67 1.085606
C37 H68 1.089691
C37 H66 1.089153

Solvation input

CPCM Dielectric -0.04050171Eh

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 -1960.60825209 Eh
Nuclear Repulsion 4758.42707854 Eh
Electronic Energy -6719.03533064 Eh
One Electron Energy -12161.70169770 Eh
Two Electron Energy 5442.66636707 Eh
Potential Energy -3913.39494669 Eh
Kinetic Energy 1952.78669460 Eh
Virial Ratio 2.00400533
Dispersion correction -0.045772799 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 52.78069 -52.36265 0.41804
y -40.88119 39.95293 -0.92825
z -22.08728 18.46445 -3.62283
μ [Debye] 9.56517

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60825209 Eh
Final Single Point Energy -1960.65402489
CPCM Dielectric -0.04050171 Eh
Nuclear Repulsion 4758.42707854 Eh
Dispersion correction -0.045772799 Eh

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