GENERAL INFO

Title: Pyflubumide_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347230
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 1.329276
F2 C21 1.330845
F3 C21 1.334171
F4 C22 1.333481
F5 C22 1.330352
F6 C22 1.336224
O7 C30 1.425673
O7 C13 1.389628
O8 C26 1.210170
O9 C28 1.216136
N10 C28 1.405402
N10 C26 1.408763
N10 C19 1.424154
N11 C37 1.444069
N11 N12 1.340508
N11 C31 1.336079
N12 C32 1.315375
C13 C14 1.537194
C13 C22 1.572256
C13 C21 1.550978
C14 C20 1.401372
C14 C15 1.406121
C15 C18 1.398554
C15 C16 1.516553
C16 H39 1.084486
C16 H38 1.094762
C16 C17 1.539985
C17 C24 1.523736
C17 H40 1.094435
C17 C25 1.523407
C18 H41 1.082417
C18 C19 1.379240
C19 C23 1.386527
C20 H42 1.078638
C20 C23 1.376665
C23 H43 1.081396
C24 H44 1.091368
C24 H45 1.091472
C24 H46 1.092618
C25 H47 1.091447
C25 H48 1.091435
C25 H49 1.091407
C26 C27 1.516836
C27 C34 1.531000
C27 C33 1.522945
C27 H50 1.089717
C28 C29 1.456150
C29 C31 1.391632
C29 C32 1.417507
C30 H51 1.087356
C30 H52 1.091295
C30 H53 1.090197
C31 C35 1.482750
C32 C36 1.487131
C33 H54 1.089499
C33 H56 1.089845
C33 H55 1.090612
C34 H57 1.091244
C34 H58 1.089424
C34 H59 1.089814
C35 H61 1.086689
C35 H62 1.091856
C35 H60 1.090529
C36 H64 1.090822
C36 H63 1.089008
C36 H65 1.088566
C37 H66 1.085019
C37 H68 1.088515
C37 H67 1.089067

Solvation input

CPCM Dielectric -0.04565347Eh

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 -1960.59543796 Eh
Nuclear Repulsion 4769.49200346 Eh
Electronic Energy -6730.08744142 Eh
One Electron Energy -12184.62975096 Eh
Two Electron Energy 5454.54230954 Eh
Potential Energy -3913.37202695 Eh
Kinetic Energy 1952.77658899 Eh
Virial Ratio 2.00400396
Dispersion correction -0.048193316 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 60.96316 -59.65221 1.31095
y 24.12206 -22.05954 2.06251
z -23.32400 22.17152 -1.15248
μ [Debye] 6.86792

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59543796 Eh
Final Single Point Energy -1960.64363128
CPCM Dielectric -0.04565347 Eh
Nuclear Repulsion 4769.49200346 Eh
Dispersion correction -0.048193316 Eh

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