GENERAL INFO

Title: DEMECLOCYCLINE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286037
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 1.730739
O2 C13 1.409041
O2 H39 0.978902
O3 C19 1.415298
O3 H46 0.958225
O4 C18 1.323844
O4 H47 0.994911
O5 C20 1.253515
O6 C24 1.310241
O6 H48 0.981883
O7 C21 1.220634
O8 C30 1.326198
O8 H53 0.962556
O9 C29 1.299544
O9 H54 0.994065
N10 C16 1.477570
N10 C27 1.462467
N10 C26 1.462163
N11 C29 1.310965
N11 H51 1.015424
N11 H52 1.005421
C12 C16 1.530218
C12 C13 1.528774
C12 C14 1.521195
C12 H33 1.092296
C13 C20 1.548901
C13 C18 1.517790
C14 C15 1.523437
C14 H35 1.092223
C14 H34 1.091416
C15 C19 1.520306
C15 C17 1.511539
C15 H36 1.096301
C16 C21 1.527224
C16 H37 1.097561
C17 C24 1.421532
C17 C18 1.364766
C19 C23 1.511568
C19 H38 1.091201
C20 C22 1.405135
C21 C22 1.450653
C22 C29 1.436128
C23 C25 1.424587
C23 C28 1.370356
C24 C25 1.430734
C25 C30 1.416208
C26 H42 1.096458
C26 H43 1.088778
C26 H44 1.088237
C27 H41 1.097595
C27 H45 1.088628
C27 H40 1.088387
C28 C31 1.403160
C30 C32 1.398955
C31 C32 1.366666
C31 H49 1.081964
C32 H50 1.080910

Total SCF energy

Value Units
Total Energy -1984.96823010 Eh
Nuclear Repulsion 3689.59201037 Eh
Electronic Energy -5674.56024048 Eh
One Electron Energy -10032.31135899 Eh
Two Electron Energy 4357.75111852 Eh
Potential Energy -3961.92861612 Eh
Kinetic Energy 1976.96038602 Eh
Virial Ratio 2.00405058
Dispersion correction -0.034262108 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -30.29730 30.24836 -0.04895
y -3.40900 3.45880 0.04980
z -12.91012 12.97386 0.06373
μ [Debye] 0.24030

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1984.9682301 Eh
Final Single Point Energy -1985.00725214
Nuclear Repulsion 3689.59201037 Eh
Zero point vibrational energy 0.42926398 Eh
Dispersion correction -0.034262108 Eh
Total enthalpy -1984.54956522 Eh
Final Gibbs free energy -1984.63069909 Eh

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