GENERAL INFO

Title: Pyflubumide_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347190
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 1.336088
F2 C21 1.329991
F3 C21 1.333301
F4 C22 1.334416
F5 C22 1.331885
F6 C22 1.329287
O7 C30 1.425271
O7 C13 1.389291
O8 C26 1.210804
O9 C28 1.214629
N10 C19 1.427183
N10 C26 1.405426
N10 C28 1.403268
N11 N12 1.340650
N11 C37 1.443878
N11 C31 1.338966
N12 C32 1.314570
C13 C14 1.538683
C13 C21 1.569199
C13 C22 1.553741
C14 C20 1.400245
C14 C15 1.411345
C15 C18 1.396209
C15 C16 1.518392
C16 H38 1.094834
C16 H39 1.083676
C16 C17 1.537717
C17 C25 1.522454
C17 C24 1.524357
C17 H40 1.093945
C18 H41 1.082085
C18 C19 1.379762
C19 C23 1.382393
C20 C23 1.378611
C20 H42 1.077592
C23 H43 1.081547
C24 H44 1.091554
C24 H45 1.092623
C24 H46 1.091121
C25 H47 1.091349
C25 H49 1.091502
C25 H48 1.091336
C26 C27 1.514833
C27 C34 1.522507
C27 H50 1.089257
C27 C33 1.532245
C28 C29 1.458594
C29 C32 1.414434
C29 C31 1.388016
C30 H51 1.090312
C30 H52 1.091135
C30 H53 1.087410
C31 C35 1.481934
C32 C36 1.486546
C33 H56 1.091205
C33 H55 1.089872
C33 H54 1.089869
C34 H57 1.089648
C34 H58 1.089997
C34 H59 1.090359
C35 H61 1.091055
C35 H60 1.091629
C35 H62 1.086494
C36 H64 1.089770
C36 H63 1.091665
C36 H65 1.088504
C37 H68 1.085020
C37 H66 1.088995
C37 H67 1.088986

Solvation input

CPCM Dielectric -0.04639834Eh

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 -1960.59501185 Eh
Nuclear Repulsion 4793.58263467 Eh
Electronic Energy -6754.17764652 Eh
One Electron Energy -12232.03450895 Eh
Two Electron Energy 5477.85686244 Eh
Potential Energy -3913.39418131 Eh
Kinetic Energy 1952.79916946 Eh
Virial Ratio 2.00399214
Dispersion correction -0.046573815 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 53.20621 -53.19929 0.00692
y 7.33686 -7.64390 -0.30704
z 25.55872 -26.91759 -1.35888
μ [Debye] 3.54110

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59501185 Eh
Final Single Point Energy -1960.64158566
CPCM Dielectric -0.04639834 Eh
Nuclear Repulsion 4793.58263467 Eh
Dispersion correction -0.046573815 Eh

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