GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Oritavancin +2 Lipo-glyco-peptides - Oritavancin +2 freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500684 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C86H99Cl3N10O26 |
| Calculation type: | Geometry optimization Frequency calculation |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| Cl1 | C85 | 1.725985 |
| Cl2 | C103 | 1.730179 |
| Cl3 | C107 | 1.721857 |
| O4 | C47 | 1.418510 |
| O4 | C46 | 1.408710 |
| O5 | C49 | 1.420508 |
| O5 | C46 | 1.380124 |
| O6 | C44 | 1.409823 |
| O6 | H148 | 0.963248 |
| O7 | C51 | 1.382997 |
| O7 | C54 | 1.428150 |
| O8 | C50 | 1.393012 |
| O8 | H155 | 0.968627 |
| O9 | C51 | 1.428421 |
| O9 | C64 | 1.353410 |
| O10 | H157 | 0.969866 |
| O10 | C53 | 1.396835 |
| O11 | C62 | 1.400282 |
| O11 | C61 | 1.426359 |
| O12 | C62 | 1.411300 |
| O12 | C68 | 1.439657 |
| O13 | C57 | 1.406473 |
| O13 | H169 | 0.963256 |
| O14 | H170 | 0.963047 |
| O14 | C58 | 1.408216 |
| O15 | C84 | 1.367159 |
| O15 | C72 | 1.395042 |
| O16 | C93 | 1.378546 |
| O16 | C73 | 1.374822 |
| O17 | C79 | 1.242667 |
| O18 | C87 | 1.229618 |
| O19 | C89 | 1.219919 |
| O20 | C96 | 1.229964 |
| O21 | C106 | 1.243829 |
| O22 | C106 | 1.215101 |
| O23 | C110 | 1.346015 |
| O23 | H205 | 0.980715 |
| O24 | C114 | 1.413196 |
| O24 | H206 | 0.962712 |
| O25 | C115 | 1.350744 |
| O25 | H207 | 0.966726 |
| O26 | H209 | 0.965007 |
| O26 | C118 | 1.358127 |
| O27 | C119 | 1.203543 |
| O28 | C121 | 1.223407 |
| O29 | C122 | 1.213111 |
| N30 | C43 | 1.511048 |
| N30 | H137 | 1.029540 |
| N30 | C55 | 1.489363 |
| N30 | H31 | 1.034205 |
| N32 | C56 | 1.501744 |
| N32 | H161 | 1.004509 |
| N32 | H162 | 1.005223 |
| N32 | H33 | 1.012036 |
| N34 | C69 | 1.447915 |
| N34 | H176 | 1.002089 |
| N34 | C87 | 1.346321 |
| N35 | C79 | 1.306138 |
| N35 | H182 | 1.075468 |
| N35 | C90 | 1.437665 |
| N36 | C88 | 1.455962 |
| N36 | H183 | 1.014189 |
| N36 | C89 | 1.336283 |
| N37 | C96 | 1.332767 |
| N37 | H184 | 1.007224 |
| N37 | C80 | 1.448828 |
| N38 | H202 | 1.012002 |
| N38 | C119 | 1.353742 |
| N38 | C102 | 1.455939 |
| N39 | C116 | 1.455344 |
| N39 | H204 | 1.011014 |
| N39 | C122 | 1.344298 |
| N40 | H214 | 1.008207 |
| N40 | H213 | 1.005337 |
| N40 | C121 | 1.335806 |
| N41 | H215 | 1.007914 |
| N41 | C128 | 1.473232 |
| N41 | H42 | 1.006720 |
| N41 | C123 | 1.496305 |
| C43 | C48 | 1.522740 |
| C43 | C45 | 1.529254 |
| C43 | C44 | 1.545694 |
| C44 | C47 | 1.547773 |
| C44 | H129 | 1.104590 |
| C45 | C46 | 1.543663 |
| C45 | H130 | 1.087334 |
| C45 | H131 | 1.089807 |
| C46 | H132 | 1.105873 |
| C47 | C52 | 1.529058 |
| C47 | H133 | 1.096570 |
| C48 | H134 | 1.087246 |
| C48 | H136 | 1.086489 |
| C48 | H135 | 1.085045 |
| C49 | C50 | 1.547803 |
| C49 | H138 | 1.095480 |
| C49 | C51 | 1.541041 |
| C50 | H139 | 1.093645 |
| C50 | C53 | 1.549949 |
| C51 | H140 | 1.092955 |
| C52 | H141 | 1.085897 |
| C52 | H142 | 1.087352 |
| C52 | H143 | 1.087064 |
| C53 | H144 | 1.104751 |
| C53 | C54 | 1.539248 |
| C54 | H145 | 1.100786 |
| C54 | C58 | 1.535029 |
| C55 | C59 | 1.503403 |
| C55 | H146 | 1.093873 |
| C55 | H147 | 1.089878 |
| C56 | C57 | 1.549705 |
| C56 | C63 | 1.521966 |
| C56 | C60 | 1.535694 |
| C57 | C61 | 1.560847 |
| C57 | H149 | 1.098558 |
| C58 | H151 | 1.095688 |
| C58 | H150 | 1.098421 |
| C59 | C66 | 1.391014 |
| C59 | C65 | 1.389975 |
| C60 | C62 | 1.547162 |
| C60 | H152 | 1.090071 |
| C60 | H153 | 1.087411 |
| C61 | C67 | 1.523319 |
| C61 | H154 | 1.102496 |
| C62 | H156 | 1.107542 |
| C63 | H158 | 1.087792 |
| C63 | H160 | 1.085563 |
| C63 | H159 | 1.086436 |
| C64 | C72 | 1.395253 |
| C64 | C73 | 1.413025 |
| C65 | H163 | 1.080536 |
| C65 | C70 | 1.380630 |
| C66 | H164 | 1.082532 |
| C66 | C71 | 1.380513 |
| C67 | H166 | 1.086015 |
| C67 | H167 | 1.086630 |
| C67 | H165 | 1.087652 |
| C68 | C75 | 1.508096 |
| C68 | H168 | 1.093285 |
| C68 | C69 | 1.551758 |
| C69 | C79 | 1.538544 |
| C69 | H171 | 1.095237 |
| C70 | H172 | 1.078439 |
| C70 | C74 | 1.394684 |
| C71 | H173 | 1.078742 |
| C71 | C74 | 1.395779 |
| C72 | C76 | 1.393132 |
| C73 | C78 | 1.383769 |
| C74 | C81 | 1.466578 |
| C75 | C83 | 1.390102 |
| C75 | C82 | 1.391617 |
| C76 | H174 | 1.079076 |
| C76 | C77 | 1.377920 |
| C77 | C78 | 1.386414 |
| C77 | C80 | 1.511514 |
| C78 | H175 | 1.079149 |
| C80 | C89 | 1.559718 |
| C80 | H177 | 1.094566 |
| C81 | C92 | 1.394727 |
| C81 | C91 | 1.394430 |
| C82 | H178 | 1.078309 |
| C82 | C85 | 1.386098 |
| C83 | H179 | 1.075940 |
| C83 | C86 | 1.379484 |
| C84 | C85 | 1.399089 |
| C84 | C86 | 1.392722 |
| C86 | H180 | 1.078147 |
| C87 | C88 | 1.538845 |
| C88 | C94 | 1.521039 |
| C88 | H181 | 1.103977 |
| C90 | C106 | 1.634781 |
| C90 | H185 | 1.098251 |
| C90 | C95 | 1.492647 |
| C91 | C99 | 1.380451 |
| C91 | H186 | 1.079870 |
| C92 | H187 | 1.079654 |
| C92 | C100 | 1.380342 |
| C93 | C104 | 1.389470 |
| C93 | C103 | 1.396392 |
| C94 | C105 | 1.388427 |
| C94 | C97 | 1.391198 |
| C95 | C98 | 1.394980 |
| C95 | C108 | 1.387089 |
| C96 | C102 | 1.529394 |
| C97 | C101 | 1.386430 |
| C97 | H188 | 1.082239 |
| C98 | C101 | 1.487362 |
| C98 | C115 | 1.400160 |
| C99 | H189 | 1.078191 |
| C99 | C107 | 1.388525 |
| C100 | H190 | 1.078166 |
| C100 | C107 | 1.388576 |
| C101 | C110 | 1.406815 |
| C102 | C117 | 1.542203 |
| C102 | H191 | 1.095945 |
| C103 | C112 | 1.383424 |
| C104 | C113 | 1.383501 |
| C104 | H193 | 1.078504 |
| C105 | H192 | 1.078120 |
| C105 | C111 | 1.379496 |
| C108 | C118 | 1.389310 |
| C108 | H194 | 1.079607 |
| C109 | C112 | 1.389048 |
| C109 | C114 | 1.515538 |
| C109 | C113 | 1.388749 |
| C110 | C111 | 1.392620 |
| C111 | H195 | 1.077875 |
| C112 | H196 | 1.078487 |
| C113 | H197 | 1.078523 |
| C114 | H198 | 1.096355 |
| C114 | C116 | 1.550808 |
| C115 | C120 | 1.389871 |
| C116 | H199 | 1.098058 |
| C116 | C119 | 1.541954 |
| C117 | H201 | 1.095845 |
| C117 | C121 | 1.511722 |
| C117 | H200 | 1.088179 |
| C118 | C120 | 1.384072 |
| C120 | H203 | 1.079029 |
| C122 | C123 | 1.548990 |
| C123 | C124 | 1.523522 |
| C123 | H208 | 1.095007 |
| C124 | H210 | 1.090981 |
| C124 | H211 | 1.092763 |
| C124 | C125 | 1.539916 |
| C125 | C127 | 1.526336 |
| C125 | H212 | 1.094911 |
| C125 | C126 | 1.527529 |
| C126 | H217 | 1.085608 |
| C126 | H218 | 1.087610 |
| C126 | H216 | 1.087724 |
| C127 | H220 | 1.086755 |
| C127 | H221 | 1.086023 |
| C127 | H219 | 1.087732 |
| C128 | H222 | 1.089634 |
| C128 | H224 | 1.084904 |
| C128 | H223 | 1.085760 |
MOLECULAR INFO
| Charge: | 2 |
| Spin polarization: | 1 |
| Multiplicity: | 2 |
JOB |
Calculation Setup
| Parameter | Value |
|---|---|
| program call | xtb xtbopt.xyz --ohess --charge +2 --uhf 1 --input constraints.inp |
| coordinate file | xtbopt.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 | -382.6738151543 | Eh |
| SCC Energy | -387.1248322021 | Eh |
| Isotropic ES | 0.8976815431 | Eh |
| Anisotropic ES | -0.0672314378 | Eh |
| Anisotropic XC | 0.0586833587 | Eh |
| Dispersion | -0.3491139006 | Eh |
| Repulsion Energy | 4.4499291469 | Eh |
| Additional Restraining | 0.0010879009 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.0010012884 | Eh/Bohr |
| HOMO-LUMO Gap | 1.813912 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -32.5478 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | 0.265 | 2.139 | -4.421 | 4.918 |
| full | 1.354 | 1.968 | -2.355 | 8.527 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | 96.893 | 23.595 | -68.131 | -156.056 | 55.567 | -28.762 |
| q+dip | 100.555 | 26.313 | -92.641 | -156.018 | 68.087 | -7.914 |
| full | 98.055 | 29.411 | -87.889 | -154.339 | 68.256 | -10.166 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 1450.884 | s |
| CPU time | 1275.112 | s |
| End time | 2026-03-06T13:27:33.419 |
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