Title: | validamycin_CONF72_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/276068 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C20H35NO13 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C17 | 1.415622 |
O1 | C23 | 1.377010 |
O2 | C19 | 1.401784 |
O2 | H52 | 0.962884 |
O3 | C20 | 1.407116 |
O3 | H53 | 0.966809 |
O4 | C30 | 1.421827 |
O4 | C23 | 1.413726 |
O5 | C22 | 1.411150 |
O5 | H57 | 0.960939 |
O6 | C24 | 1.403251 |
O6 | H60 | 0.972554 |
O7 | C25 | 1.396989 |
O7 | H63 | 0.971592 |
O8 | C26 | 1.403891 |
O8 | H64 | 0.962635 |
O9 | C27 | 1.403468 |
O9 | H65 | 0.961744 |
O10 | C29 | 1.401072 |
O10 | H66 | 0.961294 |
O11 | C31 | 1.411091 |
O11 | H67 | 0.962028 |
O12 | C33 | 1.399734 |
O12 | H68 | 0.960590 |
O13 | C34 | 1.403242 |
O13 | H69 | 0.961324 |
N14 | C21 | 1.465987 |
N14 | C15 | 1.457091 |
N14 | H42 | 1.013932 |
C15 | C18 | 1.526959 |
C15 | C19 | 1.523404 |
C15 | H35 | 1.100941 |
C16 | C22 | 1.530179 |
C16 | C18 | 1.529353 |
C16 | C17 | 1.526889 |
C16 | H36 | 1.096152 |
C17 | C20 | 1.529034 |
C17 | H37 | 1.102700 |
C18 | H38 | 1.095949 |
C18 | H39 | 1.092794 |
C19 | C20 | 1.525635 |
C19 | H40 | 1.103007 |
C20 | H41 | 1.100189 |
C21 | C24 | 1.536557 |
C21 | C28 | 1.500357 |
C21 | H43 | 1.094756 |
C22 | H45 | 1.097918 |
C22 | H44 | 1.092813 |
C23 | C25 | 1.525364 |
C23 | H46 | 1.105179 |
C24 | C26 | 1.523416 |
C24 | H47 | 1.096306 |
C25 | C27 | 1.519416 |
C25 | H48 | 1.102691 |
C26 | C31 | 1.516995 |
C26 | H49 | 1.104414 |
C27 | C29 | 1.520741 |
C27 | H50 | 1.104168 |
C28 | C32 | 1.331858 |
C28 | H51 | 1.086242 |
C29 | C30 | 1.526795 |
C29 | H54 | 1.100502 |
C30 | C33 | 1.520726 |
C30 | H55 | 1.102036 |
C31 | C32 | 1.505960 |
C31 | H56 | 1.102702 |
C32 | C34 | 1.507044 |
C33 | H59 | 1.100668 |
C33 | H58 | 1.089707 |
C34 | H62 | 1.097647 |
C34 | H61 | 1.091801 |
Value | Units | |
---|---|---|
Total Energy | -1816.08149412 | Eh |
Nuclear Repulsion | 4102.48520282 | Eh |
Electronic Energy | -5918.56669693 | Eh |
One Electron Energy | -10652.33261933 | Eh |
Two Electron Energy | 4733.76592239 | Eh |
Potential Energy | -3624.66207935 | Eh |
Kinetic Energy | 1808.58058524 | Eh |
Virial Ratio | 2.00414740 | |
Dispersion correction | -0.042919237 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -3.56238 | 3.73391 | 0.17153 |
y | -6.88296 | 5.72511 | -1.15785 |
z | 3.44901 | -3.46638 | -0.01737 |
μ [Debye] | 2.97548 |
Total Energy | -1816.08149412 | Eh |
Nuclear Repulsion | 4102.48520282 | Eh |
Dispersion correction | -0.042919237 | Eh |