GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Oritavancin +2 Lipo-glyco-peptides - Oritavancin +2 opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500683 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C86H99Cl3N10O26 |
| Calculation type: | Geometry optimization |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| Cl1 | C85 | 1.753740 |
| Cl2 | C103 | 1.704663 |
| Cl3 | C107 | 1.756569 |
| O4 | C46 | 1.414798 |
| O4 | C47 | 1.430329 |
| O5 | C49 | 1.402653 |
| O5 | C46 | 1.405246 |
| O6 | C44 | 1.402347 |
| O6 | H148 | 0.964716 |
| O7 | C51 | 1.420590 |
| O7 | C54 | 1.413111 |
| O8 | H155 | 0.969402 |
| O8 | C50 | 1.399091 |
| O9 | C51 | 1.390692 |
| O9 | C64 | 1.382318 |
| O10 | H157 | 0.969239 |
| O10 | C53 | 1.404067 |
| O11 | C62 | 1.419981 |
| O11 | C61 | 1.418135 |
| O12 | C62 | 1.402345 |
| O12 | C68 | 1.421989 |
| O13 | H169 | 0.962166 |
| O13 | C57 | 1.410294 |
| O14 | H170 | 0.967167 |
| O14 | C58 | 1.407468 |
| O15 | C84 | 1.391977 |
| O15 | C72 | 1.387648 |
| O16 | C73 | 1.378516 |
| O16 | C93 | 1.392932 |
| O17 | C79 | 1.225099 |
| O18 | C87 | 1.216792 |
| O19 | C89 | 1.216944 |
| O20 | C96 | 1.222873 |
| O21 | C106 | 1.245193 |
| O22 | C106 | 1.244884 |
| O23 | H205 | 0.978160 |
| O23 | C110 | 1.368054 |
| O24 | C114 | 1.406243 |
| O24 | H206 | 0.964988 |
| O25 | C115 | 1.361794 |
| O25 | H207 | 0.968719 |
| O26 | C118 | 1.356170 |
| O26 | H209 | 0.969168 |
| O27 | C119 | 1.223785 |
| O28 | C121 | 1.232038 |
| O29 | C122 | 1.220279 |
| N30 | C43 | 1.504771 |
| N30 | H31 | 1.028588 |
| N30 | H137 | 1.029473 |
| N30 | C55 | 1.491646 |
| N32 | H33 | 1.044242 |
| N32 | H161 | 1.028074 |
| N32 | H162 | 1.025870 |
| N32 | C56 | 1.496002 |
| N34 | H176 | 1.007615 |
| N34 | C69 | 1.441033 |
| N34 | C87 | 1.344661 |
| N35 | C90 | 1.439314 |
| N35 | H182 | 1.022430 |
| N35 | C79 | 1.326022 |
| N36 | C89 | 1.332819 |
| N36 | H183 | 1.018253 |
| N36 | C88 | 1.450795 |
| N37 | C80 | 1.447491 |
| N37 | C96 | 1.334757 |
| N37 | H184 | 1.006981 |
| N38 | C119 | 1.335653 |
| N38 | C102 | 1.443701 |
| N38 | H202 | 1.020720 |
| N39 | H204 | 1.016144 |
| N39 | C122 | 1.349545 |
| N39 | C116 | 1.446414 |
| N40 | H213 | 1.005922 |
| N40 | H214 | 1.008694 |
| N40 | C121 | 1.330759 |
| N41 | H215 | 1.033552 |
| N41 | H42 | 1.025530 |
| N41 | C128 | 1.473655 |
| N41 | C123 | 1.491757 |
| C43 | C48 | 1.523876 |
| C43 | C45 | 1.528839 |
| C43 | C44 | 1.555920 |
| C44 | H129 | 1.098384 |
| C44 | C47 | 1.544115 |
| C45 | H130 | 1.086155 |
| C45 | C46 | 1.543924 |
| C45 | H131 | 1.088624 |
| C46 | H132 | 1.103248 |
| C47 | H133 | 1.096734 |
| C47 | C52 | 1.529516 |
| C48 | H136 | 1.086071 |
| C48 | H135 | 1.084001 |
| C48 | H134 | 1.086254 |
| C49 | C51 | 1.559111 |
| C49 | H138 | 1.097472 |
| C49 | C50 | 1.535830 |
| C50 | H139 | 1.093660 |
| C50 | C53 | 1.542940 |
| C51 | H140 | 1.100899 |
| C52 | H141 | 1.087398 |
| C52 | H143 | 1.085803 |
| C52 | H142 | 1.087225 |
| C53 | H144 | 1.099485 |
| C53 | C54 | 1.546873 |
| C54 | H145 | 1.101648 |
| C54 | C58 | 1.528463 |
| C55 | H147 | 1.087715 |
| C55 | C59 | 1.504404 |
| C55 | H146 | 1.090212 |
| C56 | C63 | 1.523147 |
| C56 | C57 | 1.549159 |
| C56 | C60 | 1.531040 |
| C57 | C61 | 1.557854 |
| C57 | H149 | 1.098114 |
| C58 | H151 | 1.096725 |
| C58 | H150 | 1.096783 |
| C59 | C65 | 1.389966 |
| C59 | C66 | 1.391384 |
| C60 | C62 | 1.529992 |
| C60 | H152 | 1.088446 |
| C60 | H153 | 1.087804 |
| C61 | H154 | 1.101982 |
| C61 | C67 | 1.523913 |
| C62 | H156 | 1.105279 |
| C63 | H158 | 1.085644 |
| C63 | H160 | 1.084406 |
| C63 | H159 | 1.082993 |
| C64 | C72 | 1.394100 |
| C64 | C73 | 1.403359 |
| C65 | H163 | 1.078580 |
| C65 | C70 | 1.381800 |
| C66 | H164 | 1.078432 |
| C66 | C71 | 1.381043 |
| C67 | H165 | 1.088108 |
| C67 | H166 | 1.085708 |
| C67 | H167 | 1.088665 |
| C68 | H168 | 1.093500 |
| C68 | C69 | 1.556754 |
| C68 | C75 | 1.508648 |
| C69 | H171 | 1.095382 |
| C69 | C79 | 1.544489 |
| C70 | H172 | 1.079577 |
| C70 | C74 | 1.393700 |
| C71 | H173 | 1.079041 |
| C71 | C74 | 1.393944 |
| C72 | C76 | 1.390164 |
| C73 | C78 | 1.386487 |
| C74 | C81 | 1.469230 |
| C75 | C82 | 1.385579 |
| C75 | C83 | 1.388200 |
| C76 | C77 | 1.382904 |
| C76 | H174 | 1.077654 |
| C77 | C78 | 1.386096 |
| C77 | C80 | 1.510924 |
| C78 | H175 | 1.078431 |
| C80 | C89 | 1.563753 |
| C80 | H177 | 1.092362 |
| C81 | C92 | 1.393421 |
| C81 | C91 | 1.393337 |
| C82 | H178 | 1.078586 |
| C82 | C85 | 1.385716 |
| C83 | C86 | 1.376908 |
| C83 | H179 | 1.074872 |
| C84 | C85 | 1.390379 |
| C84 | C86 | 1.391817 |
| C86 | H180 | 1.077881 |
| C87 | C88 | 1.548081 |
| C88 | H181 | 1.100190 |
| C88 | C94 | 1.512203 |
| C90 | C106 | 1.578203 |
| C90 | H185 | 1.097458 |
| C90 | C95 | 1.503763 |
| C91 | C99 | 1.382376 |
| C91 | H186 | 1.078856 |
| C92 | H187 | 1.079250 |
| C92 | C100 | 1.382300 |
| C93 | C104 | 1.389463 |
| C93 | C103 | 1.392822 |
| C94 | C105 | 1.385733 |
| C94 | C97 | 1.390792 |
| C95 | C98 | 1.397477 |
| C95 | C108 | 1.383775 |
| C96 | C102 | 1.533699 |
| C97 | H188 | 1.080311 |
| C97 | C101 | 1.386845 |
| C98 | C101 | 1.486618 |
| C98 | C115 | 1.396579 |
| C99 | H189 | 1.078161 |
| C99 | C107 | 1.384107 |
| C100 | H190 | 1.078477 |
| C100 | C107 | 1.384123 |
| C101 | C110 | 1.401502 |
| C102 | C117 | 1.547034 |
| C102 | H191 | 1.094757 |
| C103 | C112 | 1.384586 |
| C104 | H193 | 1.078711 |
| C104 | C113 | 1.384137 |
| C105 | C111 | 1.383086 |
| C105 | H192 | 1.078722 |
| C108 | C118 | 1.391302 |
| C108 | H194 | 1.078053 |
| C109 | C113 | 1.389121 |
| C109 | C114 | 1.516945 |
| C109 | C112 | 1.388133 |
| C110 | C111 | 1.392893 |
| C111 | H195 | 1.079058 |
| C112 | H196 | 1.077414 |
| C113 | H197 | 1.079068 |
| C114 | H198 | 1.095954 |
| C114 | C116 | 1.558125 |
| C115 | C120 | 1.389014 |
| C116 | C119 | 1.530286 |
| C116 | H199 | 1.098653 |
| C117 | C121 | 1.513749 |
| C117 | H200 | 1.089823 |
| C117 | H201 | 1.093097 |
| C118 | C120 | 1.385471 |
| C120 | H203 | 1.078737 |
| C122 | C123 | 1.538414 |
| C123 | C124 | 1.536049 |
| C123 | H208 | 1.092693 |
| C124 | H210 | 1.089612 |
| C124 | H211 | 1.087793 |
| C124 | C125 | 1.536795 |
| C125 | C126 | 1.529527 |
| C125 | C127 | 1.528739 |
| C125 | H212 | 1.095744 |
| C126 | H216 | 1.086503 |
| C126 | H217 | 1.088034 |
| C126 | H218 | 1.086432 |
| C127 | H220 | 1.087664 |
| C127 | H221 | 1.088704 |
| C127 | H219 | 1.086523 |
| C128 | H222 | 1.084705 |
| C128 | H223 | 1.083765 |
| C128 | H224 | 1.082453 |
MOLECULAR INFO
| Charge: | 2 |
| Spin polarization: | 1 |
| Multiplicity: | 2 |
JOB |
Calculation Setup
| Parameter | Value |
|---|---|
| program call | xtb oritavancin.xyz --opt extreme --cycles 10000 --charge +2 --uhf 1 --alpb water |
| coordinate file | oritavancin.xyz |
| omp threads | 1 |
xTB Model Parameters
Hamiltonian
| Parameter | Value |
|---|---|
| H0-scaling (s, p, d) | 1.850000 2.230000 2.230000 |
| zeta-weighting | 0.500000 |
Dispersion
| Parameter | Value |
|---|---|
| s8 | 2.700000 |
| a1 | 0.520000 |
| a2 | 5.000000 |
| s9 | 5.000000 |
Repulsion
| Parameter | Value |
|---|---|
| kExp | 1.500000 1.000000 |
| rExp | 1.000000 |
Coulomb
| Parameter | Value |
|---|---|
| alpha | 2.000000 |
| third order | shell-resolved |
| anisotropic | true |
| a3 | 3.000000 |
| a5 | 4.000000 |
| cn-shift | 1.200000 |
| cn-exp | 4.000000 |
| max-rad | 5.000000 |
Energy Breakdown
| Energy Component | Value | Units |
|---|---|---|
| Total Energy | -383.0418007326 | Eh |
| SCC Energy | -387.4778942827 | Eh |
| Isotropic ES | 1.3750767827 | Eh |
| Anisotropic ES | -0.2389872257 | Eh |
| Anisotropic XC | 0.042286187 | Eh |
| Dispersion | -0.3387713978 | Eh |
| Repulsion Energy | 4.4360935501 | Eh |
| Additional Restraining | 0 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.0001153635 | Eh/Bohr |
| HOMO-LUMO Gap | 3.207079 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -29.0897 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | -6.425 | 5.552 | -16.537 | 18.590 |
| full | -6.110 | 6.598 | -12.089 | 38.296 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | 58.897 | 116.011 | -118.039 | -206.995 | 167.333 | 59.142 |
| q+dip | 45.806 | 95.607 | -122.284 | -188.352 | 151.798 | 76.478 |
| full | 46.699 | 99.856 | -120.566 | -189.622 | 151.618 | 73.867 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 1444.297 | s |
| CPU time | 994.838 | s |
| End time | 2026-03-06T13:01:26.256 |
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