GENERAL INFO

Title: /Conformers_of_2_and_3/Orca 3_Closed_3_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321351
Program: Orca 5.0.3 - RELEASE
Author: Dietrich, Fabian
Formula: C21H14O7
Calculation type: Geometry optimization
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 H14 0.965184
O1 C2 1.339540
C2 O3 1.200622
C2 C9 1.484026
C4 H19 1.082440
C4 C5 1.354867
C4 C20 1.424528
C5 C10 1.431496
C5 C6 1.514499
C6 H11 1.106105
C6 C7 1.489602
C6 C24 1.547057
C7 C8 1.337563
C7 H12 1.083086
C8 C9 1.456426
C8 C15 1.484523
C9 C10 1.350275
C10 H13 1.083101
C15 O16 1.200968
C15 O17 1.339930
O17 H18 0.964995
C20 C21 1.345150
C20 C23 1.483177
C21 C22 1.471747
C21 C24 1.488169
C22 O33 1.187699
C22 O31 1.393567
C23 O32 1.188463
C23 O31 1.373111
C24 H34 1.100608
C24 C25 1.510204
C25 C26 1.388346
C25 C28 1.388633
C26 H35 1.084045
C26 C27 1.385297
C27 H39 1.083055
C27 C30 1.385702
C28 C29 1.390580
C28 H38 1.086352
C29 C37 1.497926
C29 C30 1.391066
C30 H36 1.083918
C37 H40 1.089643
C37 H42 1.092443
C37 H41 1.092341

Total SCF energy

Value Units
Total Energy -1334.04980490 Eh
Nuclear Repulsion 2536.82338057 Eh
Electronic Energy -3870.87318547 Eh
One Electron Energy -6862.05066227 Eh
Two Electron Energy 2991.17747681 Eh
Potential Energy -2664.49925305 Eh
Kinetic Energy 1330.44944815 Eh
Virial Ratio 2.00270612
Dispersion correction -0.055369355 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.79363 6.43936 -0.35427
y 4.69308 -5.59015 -0.89707
z -17.56059 16.56745 -0.99314
μ [Debye] 3.51886

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1334.0498049 Eh
Nuclear Repulsion 2536.82338057 Eh
Dispersion correction -0.055369355 Eh

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