GENERAL INFO

Title: Pyflubumide_CONF171_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347300
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 1.335324
F2 C21 1.331378
F3 C21 1.333208
F4 C22 1.329120
F5 C22 1.333480
F6 C22 1.331186
O7 C13 1.387773
O7 C30 1.423223
O8 C26 1.210570
O9 C28 1.213406
N10 C19 1.425321
N10 C28 1.413954
N10 C26 1.398564
N11 N12 1.340989
N11 C37 1.444217
N11 C31 1.334749
N12 C32 1.312564
C13 C21 1.572229
C13 C22 1.552015
C13 C14 1.539670
C14 C20 1.399530
C14 C15 1.410664
C15 C16 1.517862
C15 C18 1.396039
C16 H38 1.084169
C16 H39 1.095202
C16 C17 1.540280
C17 C24 1.523914
C17 C25 1.524438
C17 H40 1.094038
C18 C19 1.379487
C18 H41 1.081809
C19 C23 1.383875
C20 H42 1.078910
C20 C23 1.380365
C23 H43 1.082528
C24 H46 1.091670
C24 H45 1.090860
C24 H44 1.091609
C25 H49 1.092869
C25 H48 1.091934
C25 H47 1.091605
C26 C27 1.515297
C27 H50 1.088956
C27 C34 1.520085
C27 C33 1.534470
C28 C29 1.450842
C29 C31 1.393880
C29 C32 1.421225
C30 H53 1.091682
C30 H52 1.090886
C30 H51 1.087952
C31 C35 1.482996
C32 C36 1.488946
C33 H54 1.091400
C33 H55 1.090384
C33 H56 1.090643
C34 H57 1.090151
C34 H58 1.090818
C34 H59 1.090355
C35 H62 1.089717
C35 H61 1.087165
C35 H60 1.091971
C36 H63 1.091676
C36 H64 1.089393
C36 H65 1.089231
C37 H67 1.085563
C37 H66 1.088769
C37 H68 1.089368

Solvation input

CPCM Dielectric -0.04022401Eh

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 -1960.60814674 Eh
Nuclear Repulsion 4616.67612105 Eh
Electronic Energy -6577.28426779 Eh
One Electron Energy -11880.05043055 Eh
Two Electron Energy 5302.76616276 Eh
Potential Energy -3913.36286091 Eh
Kinetic Energy 1952.75471417 Eh
Virial Ratio 2.00402172
Dispersion correction -0.044170164 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 75.88868 -72.35977 3.52890
y -6.29117 4.38300 -1.90817
z 27.03925 -27.65628 -0.61703
μ [Debye] 10.31700

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60814674 Eh
Final Single Point Energy -1960.6523169
CPCM Dielectric -0.04022401 Eh
Nuclear Repulsion 4616.67612105 Eh
Dispersion correction -0.044170164 Eh

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