GENERAL INFO

Title: Pyflubumide_CONF528_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347274
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 1.334907
F2 C21 1.330444
F3 C21 1.333668
F4 C22 1.331278
F5 C22 1.329838
F6 C22 1.333230
O7 C30 1.422833
O7 C13 1.387898
O8 C26 1.210375
O9 C28 1.210947
N10 C28 1.417140
N10 C19 1.420859
N10 C26 1.396905
N11 C31 1.337236
N11 C37 1.443767
N11 N12 1.341629
N12 C32 1.311092
C13 C14 1.539631
C13 C21 1.571762
C13 C22 1.552472
C14 C20 1.399751
C14 C15 1.411278
C15 C18 1.396958
C15 C16 1.517638
C16 C17 1.536620
C16 H38 1.095438
C16 H39 1.083534
C17 C24 1.524991
C17 H40 1.094282
C17 C25 1.523187
C18 H41 1.081767
C18 C19 1.381942
C19 C23 1.384606
C20 H42 1.078333
C20 C23 1.378545
C23 H43 1.081605
C24 H44 1.091427
C24 H46 1.092887
C24 H45 1.091965
C25 H47 1.091689
C25 H48 1.091469
C25 H49 1.091803
C26 C27 1.516214
C27 C33 1.533296
C27 H50 1.089014
C27 C34 1.520932
C28 C29 1.450417
C29 C31 1.395183
C29 C32 1.418445
C30 H51 1.090650
C30 H52 1.091688
C30 H53 1.088023
C31 C35 1.485855
C32 C36 1.486158
C33 H55 1.090451
C33 H54 1.090524
C33 H56 1.091229
C34 H58 1.090388
C34 H57 1.091011
C34 H59 1.090218
C35 H61 1.090740
C35 H62 1.091971
C35 H60 1.086559
C36 H64 1.090950
C36 H63 1.089110
C36 H65 1.090445
C37 H68 1.089881
C37 H67 1.085638
C37 H66 1.088357

Solvation input

CPCM Dielectric -0.04100443Eh

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 -1960.60719470 Eh
Nuclear Repulsion 4636.53089444 Eh
Electronic Energy -6597.13808913 Eh
One Electron Energy -11918.43414573 Eh
Two Electron Energy 5321.29605659 Eh
Potential Energy -3913.37442102 Eh
Kinetic Energy 1952.76722633 Eh
Virial Ratio 2.00401480
Dispersion correction -0.044966527 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 72.46744 -70.03515 2.43229
y 28.57706 -27.84026 0.73680
z 23.94982 -21.55146 2.39835
μ [Debye] 8.88212

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.6071947 Eh
Final Single Point Energy -1960.65216122
CPCM Dielectric -0.04100443 Eh
Nuclear Repulsion 4636.53089444 Eh
Dispersion correction -0.044966527 Eh

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