Title: oxytetracycline_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271103
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C22H24N2O9
Calculation type: Single point
Method:

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 C14 1.403486
O1 H41 0.962511
O2 C15 1.405222
O2 H42 0.964738
O3 C17 1.408282
O3 H43 0.971756
O4 C19 1.245742
O5 C20 1.283644
O5 H51 1.075528
O6 C23 1.318697
O6 H52 1.025937
O7 C22 1.220427
O8 C30 1.332286
O8 H57 0.969210
O9 C31 1.252759
N10 C28 1.455527
N10 C29 1.450153
N10 C16 1.446964
N11 C31 1.326287
N11 H55 1.010171
N11 H56 1.005135
C12 C16 1.545106
C12 C14 1.534306
C12 C15 1.522108
C12 H34 1.096149
C13 C14 1.556052
C13 C17 1.547394
C13 C18 1.506562
C13 H35 1.097654
C14 H36 1.089097
C15 C19 1.528779
C15 C20 1.509912
C16 C22 1.533741
C16 H37 1.099022
C17 C25 1.531084
C17 C21 1.529055
C18 C19 1.417301
C18 C23 1.379259
C20 C24 1.380514
C21 C26 1.410707
C21 C27 1.378679
C22 C24 1.452024
C23 C26 1.446482
C24 C31 1.468023
C25 H40 1.089819
C25 H39 1.088783
C25 H38 1.088780
C26 C30 1.411369
C27 C32 1.392966
C27 H44 1.078753
C28 H46 1.091800
C28 H45 1.091598
C28 H47 1.090294
C29 H48 1.094635
C29 H50 1.090770
C29 H49 1.090452
C30 C33 1.394529
C32 C33 1.374182
C32 H53 1.082223
C33 H54 1.081540

Total SCF energy

Value Units
Total Energy -1639.53572494 Eh
Nuclear Repulsion 3843.59680739 Eh
Electronic Energy -5483.13253234 Eh
One Electron Energy -9888.60862875 Eh
Two Electron Energy 4405.47609641 Eh
Potential Energy -3272.44936568 Eh
Kinetic Energy 1632.91364073 Eh
Virial Ratio 2.00405538
Dispersion correction -0.038974029 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -6.53254 6.79743 0.26489
y -0.24839 0.28419 0.03580
z 24.29923 -23.52081 0.77842
μ [Debye] 2.09199

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1639.53572494 Eh
Nuclear Repulsion 3843.59680739 Eh
Dispersion correction -0.038974029 Eh

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