GENERAL INFO

Title: Pyflubumide_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347270
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 1.334151
F2 C21 1.328838
F3 C21 1.331676
F4 C22 1.330835
F5 C22 1.335856
F6 C22 1.334554
O7 C30 1.425278
O7 C13 1.386976
O8 C26 1.208696
O9 C28 1.211534
N10 C19 1.427349
N10 C26 1.406004
N10 C28 1.406502
N11 C37 1.442216
N11 N12 1.339129
N11 C31 1.340189
N12 C32 1.314450
C13 C14 1.537281
C13 C22 1.570846
C13 C21 1.551452
C14 C20 1.399309
C14 C15 1.409620
C15 C18 1.395802
C15 C16 1.517560
C16 H39 1.083955
C16 C17 1.538082
C16 H38 1.095366
C17 H40 1.094111
C17 C24 1.524663
C17 C25 1.523651
C18 H41 1.082814
C18 C19 1.380053
C19 C23 1.383180
C20 C23 1.378650
C20 H42 1.078785
C23 H43 1.081643
C24 H44 1.091583
C24 H46 1.093041
C24 H45 1.092119
C25 H49 1.091642
C25 H47 1.091621
C25 H48 1.091603
C26 C27 1.515687
C27 C34 1.522580
C27 H50 1.089338
C27 C33 1.532515
C28 C29 1.462489
C29 C32 1.414880
C29 C31 1.387807
C30 H51 1.091518
C30 H53 1.091826
C30 H52 1.087859
C31 C35 1.482945
C32 C36 1.487114
C33 H55 1.091745
C33 H54 1.089853
C33 H56 1.090176
C34 H57 1.090742
C34 H58 1.090075
C34 H59 1.090351
C35 H62 1.090828
C35 H61 1.092195
C35 H60 1.087069
C36 H65 1.091338
C36 H64 1.092373
C36 H63 1.090020
C37 H67 1.090276
C37 H66 1.086031
C37 H68 1.088543

Solvation input

CPCM Dielectric -0.03855490Eh

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 -1960.60672689 Eh
Nuclear Repulsion 4807.15074282 Eh
Electronic Energy -6767.75746971 Eh
One Electron Energy -12258.83887838 Eh
Two Electron Energy 5491.08140867 Eh
Potential Energy -3913.37972138 Eh
Kinetic Energy 1952.77299449 Eh
Virial Ratio 2.00401159
Dispersion correction -0.047345058 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 56.59917 -55.90324 0.69593
y 13.71134 -12.53244 1.17890
z 19.15588 -21.42774 -2.27187
μ [Debye] 6.74200

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60672689 Eh
Final Single Point Energy -1960.65407195
CPCM Dielectric -0.0385549 Eh
Nuclear Repulsion 4807.15074282 Eh
Dispersion correction -0.047345058 Eh

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