Title: | streptomycin_CONF469_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/271068 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C21H39N7O12 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C21 | 1.417009 |
O1 | C23 | 1.393710 |
O2 | C27 | 1.419399 |
O2 | C23 | 1.397836 |
O3 | C20 | 1.400553 |
O3 | C30 | 1.390842 |
O4 | C34 | 1.427121 |
O4 | C30 | 1.395517 |
O5 | C22 | 1.383955 |
O5 | H59 | 0.968101 |
O6 | C25 | 1.406432 |
O6 | H60 | 0.962778 |
O7 | C26 | 1.405520 |
O7 | H62 | 0.968459 |
O8 | C28 | 1.410705 |
O8 | H63 | 0.962525 |
O9 | C32 | 1.402053 |
O9 | H66 | 0.966133 |
O10 | C33 | 1.401302 |
O10 | H67 | 0.961461 |
O11 | C36 | 1.203625 |
O12 | C37 | 1.394940 |
O12 | H71 | 0.980239 |
N13 | C24 | 1.439914 |
N13 | C38 | 1.283156 |
N14 | C29 | 1.438307 |
N14 | C40 | 1.279336 |
N15 | C39 | 1.448688 |
N15 | C31 | 1.446275 |
N15 | H61 | 1.013298 |
N16 | C38 | 1.365072 |
N16 | H73 | 1.009007 |
N16 | H72 | 1.003720 |
N17 | C38 | 1.373990 |
N17 | H74 | 1.009881 |
N17 | H75 | 1.006126 |
N18 | C40 | 1.364942 |
N18 | H76 | 1.007782 |
N18 | H77 | 1.003541 |
N19 | C40 | 1.380613 |
N19 | H78 | 1.006971 |
N19 | H79 | 1.006731 |
C20 | C22 | 1.549014 |
C20 | C23 | 1.526882 |
C20 | H41 | 1.095984 |
C21 | C24 | 1.528613 |
C21 | C25 | 1.521083 |
C21 | H42 | 1.098493 |
C22 | C27 | 1.560419 |
C22 | C36 | 1.518174 |
C23 | H43 | 1.093162 |
C24 | C26 | 1.526207 |
C24 | H44 | 1.102768 |
C25 | C28 | 1.523617 |
C25 | H45 | 1.103693 |
C26 | C29 | 1.536400 |
C26 | H46 | 1.101552 |
C27 | C35 | 1.514311 |
C27 | H47 | 1.099324 |
C28 | C29 | 1.524895 |
C28 | H48 | 1.100786 |
C29 | H49 | 1.104815 |
C30 | C31 | 1.531513 |
C30 | H50 | 1.098270 |
C31 | C32 | 1.528038 |
C31 | H51 | 1.097339 |
C32 | C33 | 1.522912 |
C32 | H52 | 1.103666 |
C33 | C34 | 1.525181 |
C33 | H53 | 1.103589 |
C34 | C37 | 1.519714 |
C34 | H54 | 1.098297 |
C35 | H56 | 1.090026 |
C35 | H57 | 1.088778 |
C35 | H55 | 1.088401 |
C36 | H58 | 1.099221 |
C37 | H64 | 1.101948 |
C37 | H65 | 1.090800 |
C39 | H68 | 1.096279 |
C39 | H69 | 1.090920 |
C39 | H70 | 1.089527 |
Value | Units | |
---|---|---|
Total Energy | -2109.94760485 | Eh |
Nuclear Repulsion | 5563.76569334 | Eh |
Electronic Energy | -7673.71329819 | Eh |
One Electron Energy | -13969.80630466 | Eh |
Two Electron Energy | 6296.09300647 | Eh |
Potential Energy | -4211.23248550 | Eh |
Kinetic Energy | 2101.28488065 | Eh |
Virial Ratio | 2.00412258 | |
Dispersion correction | -0.056174827 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -6.26701 | 7.33200 | 1.06499 |
y | 2.97239 | -4.15270 | -1.18031 |
z | -3.79749 | 2.91255 | -0.88494 |
μ [Debye] | 4.62472 |
Total Energy | -2109.94760485 | Eh |
Nuclear Repulsion | 5563.76569334 | Eh |
Dispersion correction | -0.056174827 | Eh |