GENERAL INFO

Title: DEMECLOCYCLINE_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286038
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C21H22ClN2O8
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
Cl1 C28 1.734488
O2 C13 1.428653
O2 H39 0.964375
O3 C19 1.416015
O3 H46 0.958299
O4 C18 1.264057
O5 C20 1.327137
O5 H47 0.973095
O6 C24 1.313465
O6 H48 1.002023
O7 C21 1.203139
O8 C30 1.331728
O8 H53 0.963683
O9 C29 1.214787
N10 C16 1.516888
N10 C26 1.495618
N10 C27 1.486512
N10 H54 1.027260
N11 C29 1.340332
N11 H52 1.004970
N11 H51 1.001820
C12 C14 1.529154
C12 C13 1.527816
C12 C16 1.526881
C12 H33 1.092644
C13 C20 1.534414
C13 C18 1.530216
C14 C15 1.523533
C14 H34 1.091553
C14 H35 1.091128
C15 C19 1.521756
C15 C17 1.506679
C15 H36 1.097249
C16 C21 1.529771
C16 H37 1.089580
C17 C24 1.394432
C17 C18 1.394190
C19 C23 1.514414
C19 H38 1.092145
C20 C22 1.346329
C21 C22 1.463898
C22 C29 1.508416
C23 C25 1.418130
C23 C28 1.375076
C24 C25 1.446091
C25 C30 1.409141
C26 H43 1.090464
C26 H42 1.087611
C26 H44 1.086594
C27 H41 1.087469
C27 H45 1.086625
C27 H40 1.085195
C28 C31 1.398375
C30 C32 1.397834
C31 C32 1.368942
C31 H49 1.081715
C32 H50 1.081044

Total SCF energy

Value Units
Total Energy -1984.96202578 Eh
Nuclear Repulsion 3686.44196885 Eh
Electronic Energy -5671.40399463 Eh
One Electron Energy -10026.12001799 Eh
Two Electron Energy 4354.71602336 Eh
Potential Energy -3961.93399247 Eh
Kinetic Energy 1976.97196669 Eh
Virial Ratio 2.00404156
Dispersion correction -0.035512871 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -28.51532 27.10969 -1.40563
y -0.33531 0.24925 -0.08606
z -13.79136 11.25189 -2.53947
μ [Debye] 7.38090

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1984.96202578 Eh
Final Single Point Energy -1985.00240819
Nuclear Repulsion 3686.44196885 Eh
Zero point vibrational energy 0.43021685 Eh
Dispersion correction -0.035512871 Eh
Total enthalpy -1984.54284128 Eh
Final Gibbs free energy -1984.625882 Eh

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