GENERAL INFO

Title: Pyflubumide_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347277
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 1.329890
F2 C21 1.331608
F3 C21 1.333971
F4 C22 1.333715
F5 C22 1.330483
F6 C22 1.335492
O7 C30 1.424260
O7 C13 1.387087
O8 C26 1.208519
O9 C28 1.214437
N10 C28 1.406620
N10 C19 1.421862
N10 C26 1.404544
N11 C37 1.442686
N11 N12 1.339688
N11 C31 1.336877
N12 C32 1.314074
C13 C22 1.571512
C13 C14 1.538008
C13 C21 1.551584
C14 C15 1.407470
C14 C20 1.401059
C15 C18 1.398114
C15 C16 1.517740
C16 H39 1.084450
C16 H38 1.095209
C16 C17 1.538803
C17 C24 1.524411
C17 H40 1.094294
C17 C25 1.523095
C18 H41 1.082038
C18 C19 1.379781
C19 C23 1.385971
C20 H42 1.078462
C20 C23 1.376887
C23 H43 1.081694
C24 H46 1.091564
C24 H44 1.091797
C24 H45 1.092773
C25 H47 1.091273
C25 H48 1.091334
C25 H49 1.090994
C26 C27 1.515095
C27 C34 1.531086
C27 H50 1.088831
C27 C33 1.524690
C28 C29 1.454628
C29 C31 1.391195
C29 C32 1.417726
C30 H53 1.090718
C30 H51 1.087804
C30 H52 1.091698
C31 C35 1.483028
C32 C36 1.487750
C33 H54 1.090269
C33 H56 1.089487
C33 H55 1.089975
C34 H59 1.090249
C34 H58 1.091410
C34 H57 1.089903
C35 H60 1.086486
C35 H61 1.091865
C35 H62 1.090649
C36 H64 1.090882
C36 H63 1.089437
C36 H65 1.089227
C37 H67 1.085689
C37 H66 1.088358
C37 H68 1.089939

Solvation input

CPCM Dielectric -0.03823235Eh

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 -1960.61024372 Eh
Nuclear Repulsion 4752.03910288 Eh
Electronic Energy -6712.64934660 Eh
One Electron Energy -12149.65396145 Eh
Two Electron Energy 5437.00461485 Eh
Potential Energy -3913.39291035 Eh
Kinetic Energy 1952.78266663 Eh
Virial Ratio 2.00400842
Dispersion correction -0.047324563 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 60.72801 -59.60111 1.12690
y 21.95996 -19.96602 1.99393
z -27.03745 25.95891 -1.07855
μ [Debye] 6.43478

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.61024372 Eh
Final Single Point Energy -1960.65756829
CPCM Dielectric -0.03823235 Eh
Nuclear Repulsion 4752.03910288 Eh
Dispersion correction -0.047324563 Eh

Report data Creative Commons License
This HTML file Creative Commons License