GENERAL INFO

Title: Pyflubumide_CONF525_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347275
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 1.335118
F2 C21 1.330217
F3 C21 1.333525
F4 C22 1.331183
F5 C22 1.329856
F6 C22 1.333448
O7 C30 1.423179
O7 C13 1.387083
O8 C26 1.210232
O9 C28 1.211290
N10 C28 1.415341
N10 C19 1.421211
N10 C26 1.397702
N11 C31 1.337274
N11 C37 1.443843
N11 N12 1.341423
N12 C32 1.311288
C13 C14 1.539686
C13 C21 1.572134
C13 C22 1.552585
C14 C20 1.399826
C14 C15 1.411312
C15 C18 1.397226
C15 C16 1.517833
C16 C17 1.537335
C16 H38 1.095395
C16 H39 1.083523
C17 C24 1.525029
C17 H40 1.094328
C17 C25 1.523144
C18 H41 1.081858
C18 C19 1.381433
C19 C23 1.384270
C20 H42 1.078249
C20 C23 1.378338
C23 H43 1.081754
C24 H44 1.091489
C24 H46 1.092854
C24 H45 1.091947
C25 H47 1.091733
C25 H48 1.091466
C25 H49 1.091740
C26 C27 1.515976
C27 C33 1.533506
C27 H50 1.089058
C27 C34 1.520825
C28 C29 1.450692
C29 C31 1.394956
C29 C32 1.418265
C30 H51 1.090567
C30 H52 1.091640
C30 H53 1.087991
C31 C35 1.485765
C32 C36 1.486200
C33 H55 1.090445
C33 H54 1.090554
C33 H56 1.091223
C34 H58 1.090380
C34 H57 1.091011
C34 H59 1.090227
C35 H61 1.090819
C35 H62 1.091897
C35 H60 1.086601
C36 H63 1.090839
C36 H65 1.088954
C36 H64 1.090205
C37 H66 1.089850
C37 H68 1.085624
C37 H67 1.088299

Solvation input

CPCM Dielectric -0.04123877Eh

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 -1960.60731030 Eh
Nuclear Repulsion 4635.09883078 Eh
Electronic Energy -6595.70614109 Eh
One Electron Energy -11915.59617088 Eh
Two Electron Energy 5319.89002979 Eh
Potential Energy -3913.37663415 Eh
Kinetic Energy 1952.76932385 Eh
Virial Ratio 2.00401378
Dispersion correction -0.044936982 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 72.27398 -69.83734 2.43664
y 28.46346 -27.74319 0.72027
z 24.32624 -21.93496 2.39128
μ [Debye] 8.86874

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.6073103 Eh
Final Single Point Energy -1960.65224729
CPCM Dielectric -0.04123877 Eh
Nuclear Repulsion 4635.09883078 Eh
Dispersion correction -0.044936982 Eh

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