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: |
Multiplicity | 1 |
Charge | 0 |
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 |
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 |
0 |
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 |
Total Energy | -1639.53572494 | Eh |
Nuclear Repulsion | 3843.59680739 | Eh |
Dispersion correction | -0.038974029 | Eh |