GENERAL INFO

Title: Pyflubumide_CONF118_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347250
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 1.330560
F2 C21 1.331880
F3 C21 1.333290
F4 C22 1.330493
F5 C22 1.335909
F6 C22 1.333117
O7 C13 1.388712
O7 C30 1.425430
O8 C26 1.209499
O9 C28 1.218414
N10 C26 1.409891
N10 C19 1.424149
N10 C28 1.402048
N11 N12 1.341728
N11 C31 1.336482
N11 C37 1.444287
N12 C32 1.313034
C13 C14 1.538064
C13 C21 1.554954
C13 C22 1.570288
C14 C15 1.414856
C14 C20 1.396985
C15 C16 1.519307
C15 C18 1.394660
C16 H38 1.095239
C16 H39 1.084960
C16 C17 1.533619
C17 H40 1.093855
C17 C25 1.522466
C17 C24 1.525030
C18 H41 1.081132
C18 C19 1.384307
C19 C23 1.381249
C20 C23 1.379640
C20 H42 1.077555
C23 H43 1.081481
C24 H45 1.092480
C24 H46 1.091074
C24 H44 1.091481
C25 H48 1.089697
C25 H47 1.091287
C25 H49 1.092380
C26 C27 1.512550
C27 C33 1.531823
C27 H50 1.088345
C27 C34 1.524111
C28 C29 1.452489
C29 C32 1.418402
C29 C31 1.390820
C30 H52 1.090863
C30 H53 1.087448
C30 H51 1.091263
C31 C35 1.480462
C32 C36 1.486518
C33 H56 1.089860
C33 H54 1.090009
C33 H55 1.091049
C34 H59 1.090209
C34 H57 1.089555
C34 H58 1.089688
C35 H61 1.090967
C35 H60 1.085826
C35 H62 1.091229
C36 H64 1.088576
C36 H63 1.090143
C36 H65 1.090361
C37 H68 1.084911
C37 H66 1.088842
C37 H67 1.088975

Solvation input

CPCM Dielectric -0.04630557Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1960.59600268 Eh
Nuclear Repulsion 4758.93570476 Eh
Electronic Energy -6719.53170744 Eh
One Electron Energy -12162.33940456 Eh
Two Electron Energy 5442.80769712 Eh
Potential Energy -3913.38858525 Eh
Kinetic Energy 1952.79258257 Eh
Virial Ratio 2.00399603
Dispersion correction -0.045489231 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 48.27901 -49.01669 -0.73768
y -43.03350 41.64253 -1.39098
z -17.26332 15.11773 -2.14559
μ [Debye] 6.76449

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59600268 Eh
Final Single Point Energy -1960.64149191
CPCM Dielectric -0.04630557 Eh
Nuclear Repulsion 4758.93570476 Eh
Dispersion correction -0.045489231 Eh

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