GENERAL INFO

Title: Pyflubumide_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347318
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 1.337164
F2 C21 1.329575
F3 C21 1.333287
F4 C22 1.334576
F5 C22 1.330879
F6 C22 1.328820
O7 C30 1.423956
O7 C13 1.386552
O8 C26 1.208314
O9 C28 1.213026
N10 C28 1.411450
N10 C26 1.406910
N10 C19 1.423872
N11 N12 1.340698
N11 C31 1.337008
N11 C37 1.442911
N12 C32 1.312417
C13 C14 1.538185
C13 C21 1.572703
C13 C22 1.553114
C14 C20 1.401282
C14 C15 1.406264
C15 C18 1.398788
C15 C16 1.517342
C16 H38 1.084633
C16 H39 1.095041
C16 C17 1.540678
C17 C24 1.524174
C17 C25 1.524122
C17 H40 1.094396
C18 C19 1.379907
C18 H41 1.082770
C19 C23 1.386239
C20 H42 1.078643
C20 C23 1.376719
C23 H43 1.081461
C24 H46 1.091220
C24 H44 1.091791
C24 H45 1.091468
C25 H47 1.091859
C25 H49 1.091728
C25 H48 1.092796
C26 C27 1.518849
C27 C33 1.531044
C27 C34 1.522851
C27 H50 1.090001
C28 C29 1.453200
C29 C32 1.418603
C29 C31 1.392589
C30 H53 1.087908
C30 H52 1.091744
C30 H51 1.090695
C31 C35 1.483049
C32 C36 1.487177
C33 H55 1.089972
C33 H54 1.090269
C33 H56 1.091548
C34 H58 1.090443
C34 H57 1.089845
C34 H59 1.090925
C35 H61 1.091548
C35 H60 1.091446
C35 H62 1.086144
C36 H65 1.090470
C36 H64 1.089008
C36 H63 1.090463
C37 H67 1.088926
C37 H68 1.085639
C37 H66 1.089933

Solvation input

CPCM Dielectric -0.03711048Eh

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 -1960.60845559 Eh
Nuclear Repulsion 4780.32141975 Eh
Electronic Energy -6740.92987534 Eh
One Electron Energy -12205.79382618 Eh
Two Electron Energy 5464.86395084 Eh
Potential Energy -3913.37919374 Eh
Kinetic Energy 1952.77073815 Eh
Virial Ratio 2.00401364
Dispersion correction -0.048080878 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 60.81450 -60.20563 0.60887
y 21.37301 -20.70382 0.66919
z 11.49441 -12.91123 -1.41681
μ [Debye] 4.27287

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60845559 Eh
Final Single Point Energy -1960.65653646
CPCM Dielectric -0.03711048 Eh
Nuclear Repulsion 4780.32141975 Eh
Dispersion correction -0.048080878 Eh

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