GENERAL INFO

Title: Pyflubumide_CONF107_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347253
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 1.336001
F2 C21 1.330236
F3 C21 1.332926
F4 C22 1.330780
F5 C22 1.329222
F6 C22 1.334434
O7 C13 1.390592
O7 C30 1.425024
O8 C26 1.210844
O9 C28 1.215138
N10 C19 1.424825
N10 C26 1.405633
N10 C28 1.406254
N11 C31 1.338267
N11 N12 1.341674
N11 C37 1.444178
N12 C32 1.313309
C13 C14 1.536972
C13 C21 1.570541
C13 C22 1.549791
C14 C20 1.399414
C14 C15 1.408400
C15 C18 1.395322
C15 C16 1.515673
C16 H39 1.095070
C16 H38 1.083775
C16 C17 1.539600
C17 H40 1.093853
C17 C24 1.523780
C17 C25 1.524087
C18 H41 1.081754
C18 C19 1.379121
C19 C23 1.384237
C20 H42 1.078515
C20 C23 1.378459
C23 H43 1.082192
C24 H45 1.091242
C24 H44 1.091458
C24 H46 1.091402
C25 H49 1.091609
C25 H47 1.092462
C25 H48 1.091142
C26 C27 1.516199
C27 C34 1.522175
C27 H50 1.089467
C27 C33 1.532091
C28 C29 1.454813
C29 C32 1.416714
C29 C31 1.390719
C30 H53 1.091262
C30 H52 1.091097
C30 H51 1.087345
C31 C35 1.482443
C32 C36 1.486419
C33 H55 1.091220
C33 H54 1.089649
C33 H56 1.089811
C34 H57 1.089602
C34 H58 1.089910
C34 H59 1.090456
C35 H62 1.091443
C35 H60 1.091706
C35 H61 1.086086
C36 H64 1.087897
C36 H63 1.089507
C36 H65 1.090012
C37 H67 1.085062
C37 H68 1.089084
C37 H66 1.088668

Solvation input

CPCM Dielectric -0.05001440Eh

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 -1960.59602001 Eh
Nuclear Repulsion 4767.98809465 Eh
Electronic Energy -6728.58411465 Eh
One Electron Energy -12180.71809232 Eh
Two Electron Energy 5452.13397767 Eh
Potential Energy -3913.40111819 Eh
Kinetic Energy 1952.80509818 Eh
Virial Ratio 2.00398961
Dispersion correction -0.046088090 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 52.53760 -52.14589 0.39171
y -41.14442 40.15371 -0.99070
z -21.77301 17.91286 -3.86015
μ [Debye] 10.17852

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59602001 Eh
Final Single Point Energy -1960.6421081
CPCM Dielectric -0.0500144 Eh
Nuclear Repulsion 4767.98809465 Eh
Dispersion correction -0.046088090 Eh

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