GENERAL INFO

Title: Pyflubumide_CONF132_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347307
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 1.335699
F2 C21 1.330292
F3 C21 1.333369
F4 C22 1.331001
F5 C22 1.329678
F6 C22 1.333066
O7 C13 1.387062
O7 C30 1.423659
O8 C26 1.209379
O9 C28 1.213229
N10 C19 1.425816
N10 C26 1.402953
N10 C28 1.406100
N11 C37 1.442709
N11 N12 1.340279
N11 C31 1.338304
N12 C32 1.312741
C13 C22 1.552396
C13 C21 1.571736
C13 C14 1.538403
C14 C20 1.399118
C14 C15 1.410311
C15 C18 1.396161
C15 C16 1.517974
C16 H38 1.084391
C16 H39 1.095478
C16 C17 1.538246
C17 C24 1.523266
C17 H40 1.093988
C17 C25 1.524361
C18 H41 1.081588
C18 C19 1.379207
C19 C23 1.383540
C20 H42 1.078598
C20 C23 1.378791
C23 H43 1.082413
C24 H45 1.091598
C24 H44 1.091832
C24 H46 1.091369
C25 H48 1.091512
C25 H49 1.091994
C25 H47 1.092790
C26 C27 1.514830
C27 C34 1.525497
C27 C33 1.530730
C27 H50 1.088569
C28 C29 1.454794
C29 C32 1.416881
C29 C31 1.390329
C30 H53 1.091717
C30 H52 1.091137
C30 H51 1.087950
C31 C35 1.483270
C32 C36 1.487042
C33 H55 1.090053
C33 H54 1.091752
C33 H56 1.090484
C34 H58 1.090755
C34 H59 1.089768
C34 H57 1.090385
C35 H62 1.091617
C35 H60 1.091545
C35 H61 1.086779
C36 H64 1.088984
C36 H63 1.090304
C36 H65 1.090834
C37 H67 1.089956
C37 H66 1.085674
C37 H68 1.088796

Solvation input

CPCM Dielectric -0.04127334Eh

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 -1960.61043366 Eh
Nuclear Repulsion 4733.67267962 Eh
Electronic Energy -6694.28311327 Eh
One Electron Energy -12112.33403127 Eh
Two Electron Energy 5418.05091799 Eh
Potential Energy -3913.39720034 Eh
Kinetic Energy 1952.78676669 Eh
Virial Ratio 2.00400641
Dispersion correction -0.044702536 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 52.54914 -52.26632 0.28282
y -38.56176 38.01262 -0.54914
z -27.24194 23.37910 -3.86284
μ [Debye] 9.94330

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.61043366 Eh
Final Single Point Energy -1960.65513619
CPCM Dielectric -0.04127334 Eh
Nuclear Repulsion 4733.67267962 Eh
Dispersion correction -0.044702536 Eh

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