GENERAL INFO

Title: Pyflubumide_CONF310_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347287
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 1.336305
F2 C21 1.330383
F3 C21 1.332947
F4 C22 1.330425
F5 C22 1.328900
F6 C22 1.334549
O7 C30 1.424043
O7 C13 1.386464
O8 C26 1.212088
O9 C28 1.210484
N10 C28 1.427504
N10 C19 1.420444
N10 C26 1.389044
N11 C31 1.334921
N11 N12 1.343209
N11 C37 1.444540
N12 C32 1.310250
C13 C21 1.572577
C13 C22 1.554004
C13 C14 1.538443
C14 C20 1.397554
C14 C15 1.411655
C15 C18 1.396116
C15 C16 1.517902
C16 H39 1.095384
C16 H38 1.083859
C16 C17 1.535802
C17 C24 1.523161
C17 H40 1.093927
C17 C25 1.524700
C18 H41 1.080959
C18 C19 1.382178
C19 C23 1.384923
C20 H42 1.078589
C20 C23 1.379156
C23 H43 1.082841
C24 H45 1.091311
C24 H44 1.091513
C24 H46 1.092059
C25 H49 1.092982
C25 H48 1.092033
C25 H47 1.091505
C26 C27 1.515746
C27 C33 1.519903
C27 H50 1.089837
C27 C34 1.533707
C28 C29 1.444992
C29 C31 1.398045
C29 C32 1.420342
C30 H51 1.091189
C30 H52 1.091714
C30 H53 1.088133
C31 C35 1.485416
C32 C36 1.486052
C33 H56 1.091504
C33 H55 1.090884
C33 H54 1.090553
C34 H57 1.090919
C34 H58 1.090481
C34 H59 1.091252
C35 H60 1.086216
C35 H61 1.092107
C35 H62 1.090045
C36 H65 1.090796
C36 H63 1.089107
C36 H64 1.090384
C37 H67 1.089547
C37 H68 1.085470
C37 H66 1.088084

Solvation input

CPCM Dielectric -0.03997987Eh

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 -1960.60841239 Eh
Nuclear Repulsion 4621.29634013 Eh
Electronic Energy -6581.90475252 Eh
One Electron Energy -11888.39419347 Eh
Two Electron Energy 5306.48944094 Eh
Potential Energy -3913.37579173 Eh
Kinetic Energy 1952.76737934 Eh
Virial Ratio 2.00401534
Dispersion correction -0.043621121 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 70.15421 -67.84336 2.31085
y -11.74864 9.64301 -2.10564
z 28.17700 -29.01429 -0.83729
μ [Debye] 8.22647

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60841239 Eh
Final Single Point Energy -1960.65203351
CPCM Dielectric -0.03997987 Eh
Nuclear Repulsion 4621.29634013 Eh
Dispersion correction -0.043621121 Eh

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