GENERAL INFO

Title: Pyflubumide_CONF66_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347267
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 1.331128
F2 C21 1.335231
F3 C21 1.331953
F4 C22 1.332053
F5 C22 1.332846
F6 C22 1.336042
O7 C30 1.424380
O7 C13 1.387217
O8 C26 1.207989
O9 C28 1.213019
N10 C28 1.407874
N10 C26 1.408712
N10 C19 1.425118
N11 N12 1.340073
N11 C31 1.338257
N11 C37 1.442608
N12 C32 1.313631
C13 C14 1.539134
C13 C22 1.564474
C13 C21 1.554444
C14 C15 1.406582
C14 C20 1.399970
C15 C16 1.514222
C15 C18 1.397468
C16 H39 1.094546
C16 H38 1.083185
C16 C17 1.539704
C17 H40 1.095811
C17 C25 1.523713
C17 C24 1.523280
C18 C19 1.379792
C18 H41 1.083984
C19 C23 1.385460
C20 C23 1.378579
C20 H42 1.078164
C23 H43 1.081563
C24 H44 1.091507
C24 H45 1.091383
C24 H46 1.091389
C25 H49 1.092026
C25 H47 1.092934
C25 H48 1.091629
C26 C27 1.517640
C27 C34 1.522682
C27 C33 1.531887
C27 H50 1.089506
C28 C29 1.457319
C29 C32 1.416409
C29 C31 1.390371
C30 H51 1.091383
C30 H53 1.088087
C30 H52 1.088887
C31 C35 1.482954
C32 C36 1.487104
C33 H55 1.089910
C33 H54 1.090294
C33 H56 1.091681
C34 H58 1.089894
C34 H59 1.090445
C34 H57 1.090777
C35 H61 1.091265
C35 H60 1.091660
C35 H62 1.086459
C36 H63 1.090719
C36 H65 1.089391
C36 H64 1.090919
C37 H68 1.085848
C37 H66 1.090132
C37 H67 1.088745

Solvation input

CPCM Dielectric -0.03695801Eh

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 -1960.60496599 Eh
Nuclear Repulsion 4797.51625350 Eh
Electronic Energy -6758.12121949 Eh
One Electron Energy -12240.40315847 Eh
Two Electron Energy 5482.28193898 Eh
Potential Energy -3913.37381740 Eh
Kinetic Energy 1952.76885141 Eh
Virial Ratio 2.00401282
Dispersion correction -0.048876377 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 54.78668 -55.32402 -0.53733
y 27.71349 -26.17090 1.54260
z 8.57366 -10.21681 -1.64315
μ [Debye] 5.88922

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60496599 Eh
Final Single Point Energy -1960.65384237
CPCM Dielectric -0.03695801 Eh
Nuclear Repulsion 4797.5162535 Eh
Dispersion correction -0.048876377 Eh

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