GENERAL INFO

Title: Acrinathrin_CONF66_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453241
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 1.331215
F2 C30 1.331129
F3 C30 1.332734
F4 C31 1.331619
F5 C31 1.332195
F6 C31 1.331514
O7 C19 1.346638
O7 C21 1.421814
O8 C19 1.206050
O9 C22 1.357449
O9 C26 1.405344
O10 C22 1.202831
O11 C33 1.372722
O11 C28 1.369647
N12 C24 1.150283
C13 C17 1.507304
C13 C16 1.509425
C13 C14 1.488006
C13 C15 1.521609
C14 H39 1.087106
C14 C15 1.517361
C14 C18 1.479155
C15 H40 1.082998
C15 C19 1.466461
C16 H42 1.090984
C16 H43 1.090389
C16 H41 1.091336
C17 H45 1.087123
C17 H44 1.091243
C17 H46 1.090923
C18 H47 1.084980
C18 C20 1.335771
C20 H48 1.082380
C20 C22 1.462393
C21 H49 1.092500
C21 C23 1.511072
C21 C24 1.466153
C23 C27 1.391987
C23 C25 1.386195
C25 H50 1.083090
C25 C28 1.388890
C26 C30 1.530895
C26 H51 1.096699
C26 C31 1.531169
C27 H52 1.082678
C27 C29 1.384766
C28 C32 1.385604
C29 H53 1.081654
C29 C32 1.387332
C32 H54 1.082046
C33 C35 1.389930
C33 C34 1.388506
C34 H55 1.082666
C34 C36 1.387174
C35 C37 1.387702
C35 H56 1.081945
C36 C38 1.388447
C36 H57 1.082121
C37 H58 1.082565
C37 C38 1.388201
C38 H59 1.081655

Solvation input

CPCM Dielectric -0.05030367Eh

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 -2033.57278019 Eh
Nuclear Repulsion 4690.61178902 Eh
Electronic Energy -6724.18456921 Eh
One Electron Energy -12129.15352139 Eh
Two Electron Energy 5404.96895218 Eh
Potential Energy -4059.31906116 Eh
Kinetic Energy 2025.74628097 Eh
Virial Ratio 2.00386351
Dispersion correction -0.039823937 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -47.76908 47.89281 0.12373
y 9.50779 -7.19890 2.30888
z 28.41391 -28.76749 -0.35359
μ [Debye] 5.94546

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.57278019 Eh
Final Single Point Energy -2033.61260413
CPCM Dielectric -0.05030367 Eh
Nuclear Repulsion 4690.61178902 Eh
Dispersion correction -0.039823937 Eh

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