GENERAL INFO

Title: Acrinathrin_CONF439_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453238
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 1.331316
F2 C30 1.330813
F3 C30 1.332989
F4 C31 1.332716
F5 C31 1.330317
F6 C31 1.333813
O7 C21 1.417789
O7 C19 1.336436
O8 C19 1.204682
O9 C26 1.401898
O9 C22 1.347040
O10 C22 1.205296
O11 C28 1.364166
O11 C33 1.379152
N12 C24 1.150094
C13 C16 1.507067
C13 C17 1.508294
C13 C15 1.505250
C13 C14 1.504542
C14 H39 1.086390
C14 C18 1.480409
C14 C15 1.506572
C15 C19 1.482555
C15 H40 1.086625
C16 H42 1.091298
C16 H41 1.091419
C16 H43 1.090654
C17 H46 1.091122
C17 H45 1.090692
C17 H44 1.091344
C18 C20 1.337404
C18 H47 1.085995
C20 C22 1.460916
C20 H48 1.082584
C21 H49 1.093557
C21 C24 1.466900
C21 C23 1.514610
C23 C27 1.385174
C23 C25 1.392784
C25 H50 1.082293
C25 C28 1.386796
C26 H51 1.096340
C26 C30 1.529204
C26 C31 1.531453
C27 H52 1.082027
C27 C29 1.390166
C28 C32 1.392112
C29 H53 1.081722
C29 C32 1.382010
C32 H54 1.082405
C33 C35 1.385546
C33 C34 1.387839
C34 H55 1.083008
C34 C36 1.387357
C35 H56 1.082614
C35 C37 1.389194
C36 H57 1.082107
C36 C38 1.389815
C37 H58 1.082142
C37 C38 1.388109
C38 H59 1.081835

Solvation input

CPCM Dielectric -0.05126916Eh

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 -2033.56717822 Eh
Nuclear Repulsion 4733.53371720 Eh
Electronic Energy -6767.10089542 Eh
One Electron Energy -12212.37894372 Eh
Two Electron Energy 5445.27804831 Eh
Potential Energy -4059.31820769 Eh
Kinetic Energy 2025.75102947 Eh
Virial Ratio 2.00385840
Dispersion correction -0.043207473 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -29.36979 30.77024 1.40044
y -25.34072 24.29798 -1.04274
z 45.82795 -42.73981 3.08814
μ [Debye] 9.01717

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.56717822 Eh
Final Single Point Energy -2033.61038569
CPCM Dielectric -0.05126916 Eh
Nuclear Repulsion 4733.5337172 Eh
Dispersion correction -0.043207473 Eh

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