GENERAL INFO

Title: Pyflubumide_CONF79_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347260
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 1.330899
F2 C21 1.336675
F3 C21 1.333008
F4 C22 1.332445
F5 C22 1.334970
F6 C22 1.331595
O7 C30 1.423857
O7 C13 1.385509
O8 C26 1.207855
O9 C28 1.215717
N10 C26 1.408409
N10 C19 1.423087
N10 C28 1.404883
N11 N12 1.340380
N11 C37 1.443395
N11 C31 1.335461
N12 C32 1.314121
C13 C21 1.566127
C13 C14 1.538377
C13 C22 1.555772
C14 C15 1.408519
C14 C20 1.398541
C15 C18 1.399106
C15 C16 1.513578
C16 H38 1.094591
C16 H39 1.086581
C16 C17 1.539889
C17 C24 1.523332
C17 H40 1.091926
C17 C25 1.524632
C18 H41 1.083169
C18 C19 1.381676
C19 C23 1.385727
C20 C23 1.378604
C20 H42 1.078671
C23 H43 1.081665
C24 H45 1.092106
C24 H46 1.090490
C24 H44 1.093546
C25 H48 1.091619
C25 H47 1.093235
C25 H49 1.092174
C26 C27 1.515276
C27 H50 1.088781
C27 C33 1.524847
C27 C34 1.531121
C28 C29 1.452606
C29 C31 1.392733
C29 C32 1.418168
C30 H53 1.088105
C30 H52 1.091498
C30 H51 1.089113
C31 C35 1.483618
C32 C36 1.487589
C33 H54 1.090942
C33 H56 1.090173
C33 H55 1.090672
C34 H59 1.090316
C34 H57 1.091736
C34 H58 1.090714
C35 H60 1.091993
C35 H62 1.086883
C35 H61 1.090545
C36 H64 1.089427
C36 H63 1.089285
C36 H65 1.090639
C37 H66 1.089307
C37 H68 1.085563
C37 H67 1.089404

Solvation input

CPCM Dielectric -0.03666262Eh

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 -1960.60739483 Eh
Nuclear Repulsion 4724.70563515 Eh
Electronic Energy -6685.31302998 Eh
One Electron Energy -12095.48622939 Eh
Two Electron Energy 5410.17319941 Eh
Potential Energy -3913.36116717 Eh
Kinetic Energy 1952.75377235 Eh
Virial Ratio 2.00402182
Dispersion correction -0.046831054 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 57.10621 -56.77314 0.33307
y 35.17083 -32.33048 2.84035
z -14.42246 14.55912 0.13666
μ [Debye] 7.27736

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60739483 Eh
Final Single Point Energy -1960.65422588
CPCM Dielectric -0.03666262 Eh
Nuclear Repulsion 4724.70563515 Eh
Dispersion correction -0.046831054 Eh

Report data Creative Commons License
This HTML file Creative Commons License