GENERAL INFO

Title: Pyflubumide_CONF121_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347310
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 1.331204
F2 C21 1.333755
F3 C21 1.328739
F4 C22 1.330204
F5 C22 1.336056
F6 C22 1.333245
O7 C30 1.423713
O7 C13 1.386139
O8 C26 1.210658
O9 C28 1.212603
N10 C19 1.430080
N10 C28 1.414596
N10 C26 1.393029
N11 C31 1.338615
N11 N12 1.339295
N11 C37 1.442648
N12 C32 1.313807
C13 C14 1.539890
C13 C22 1.571156
C13 C21 1.553132
C14 C20 1.399591
C14 C15 1.410821
C15 C16 1.517880
C15 C18 1.398085
C16 H39 1.083924
C16 H38 1.095445
C16 C17 1.537438
C17 C25 1.523617
C17 C24 1.524457
C17 H40 1.093780
C18 H41 1.081614
C18 C19 1.378246
C19 C23 1.382256
C20 H42 1.078397
C20 C23 1.379552
C23 H43 1.082107
C24 H45 1.091913
C24 H44 1.091582
C24 H46 1.092894
C25 H47 1.091551
C25 H48 1.091367
C25 H49 1.091513
C26 C27 1.516875
C27 C33 1.529668
C27 H50 1.089839
C27 C34 1.525409
C28 C29 1.453536
C29 C31 1.388915
C29 C32 1.416882
C30 H53 1.091796
C30 H52 1.087873
C30 H51 1.091034
C31 C35 1.483407
C32 C36 1.487901
C33 H56 1.090632
C33 H55 1.090297
C33 H54 1.091004
C34 H57 1.090553
C34 H59 1.090963
C34 H58 1.089936
C35 H61 1.086293
C35 H60 1.091070
C35 H62 1.091900
C36 H63 1.089380
C36 H64 1.091176
C36 H65 1.089976
C37 H66 1.089135
C37 H67 1.089685
C37 H68 1.085691

Solvation input

CPCM Dielectric -0.03944973Eh

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 -1960.60898017 Eh
Nuclear Repulsion 4622.32422972 Eh
Electronic Energy -6582.93320989 Eh
One Electron Energy -11890.51787641 Eh
Two Electron Energy 5307.58466651 Eh
Potential Energy -3913.39215756 Eh
Kinetic Energy 1952.78317739 Eh
Virial Ratio 2.00400751
Dispersion correction -0.044099365 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 62.15711 -61.55150 0.60561
y 12.14914 -11.18702 0.96212
z 28.88081 -28.26829 0.61252
μ [Debye] 3.28238

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60898017 Eh
Final Single Point Energy -1960.65307954
CPCM Dielectric -0.03944973 Eh
Nuclear Repulsion 4622.32422972 Eh
Dispersion correction -0.044099365 Eh

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