GENERAL INFO

Title: Acrinathrin_CONF47_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453201
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
Formula: C26H21F6NO5
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 C30 1.331737
F2 C30 1.332244
F3 C30 1.333289
F4 C31 1.331122
F5 C31 1.331617
F6 C31 1.333088
O7 C19 1.348196
O7 C21 1.408301
O8 C19 1.202924
O9 C22 1.360063
O9 C26 1.403191
O10 C22 1.202550
O11 C33 1.367153
O11 C28 1.368707
N12 C24 1.148591
C13 C17 1.508521
C13 C15 1.507419
C13 C16 1.509934
C13 C14 1.508285
C14 H39 1.080284
C14 C18 1.460998
C14 C15 1.531208
C15 H40 1.083258
C15 C19 1.471108
C16 H41 1.091314
C16 H43 1.090441
C16 H42 1.091588
C17 H45 1.085819
C17 H46 1.091192
C17 H44 1.091327
C18 C20 1.341205
C18 H47 1.082402
C20 C22 1.459181
C20 H48 1.081112
C21 C24 1.470446
C21 C23 1.518388
C21 H49 1.094038
C23 C25 1.384847
C23 C27 1.392415
C25 C28 1.390113
C25 H50 1.082215
C26 H51 1.096369
C26 C31 1.528866
C26 C30 1.528721
C27 C29 1.383817
C27 H52 1.083620
C28 C32 1.382876
C29 H53 1.081805
C29 C32 1.388377
C32 H54 1.082448
C33 C34 1.389902
C33 C35 1.390017
C34 C36 1.385850
C34 H55 1.082916
C35 C37 1.388776
C35 H56 1.082499
C36 C38 1.388773
C36 H57 1.081294
C37 H58 1.082492
C37 C38 1.387079
C38 H59 1.081966

Solvation input

CPCM Dielectric -0.03929863Eh

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 -2033.58734486 Eh
Nuclear Repulsion 4418.36421659 Eh
Electronic Energy -6451.95156145 Eh
One Electron Energy -11583.42019334 Eh
Two Electron Energy 5131.46863189 Eh
Potential Energy -4059.34637548 Eh
Kinetic Energy 2025.75903062 Eh
Virial Ratio 2.00386439
Dispersion correction -0.035166613 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -60.87551 60.20441 -0.67110
y 0.25878 0.38058 0.63936
z 4.95084 -6.23476 -1.28391
μ [Debye] 4.02504

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.58734486 Eh
Final Single Point Energy -2033.62251148
CPCM Dielectric -0.03929863 Eh
Nuclear Repulsion 4418.36421659 Eh
Dispersion correction -0.035166613 Eh

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