GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Dalbavancin +1 Lipo-glyco-peptides - Dalbavancin +1 freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499976 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C88H101Cl2N10O28 |
| Calculation type: | Geometry optimization Frequency calculation |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| Cl1 | C101 | 1.723622 |
| Cl2 | C116 | 1.735948 |
| O3 | C47 | 1.423499 |
| O3 | C46 | 1.394508 |
| O4 | C57 | 1.377923 |
| O4 | C46 | 1.419760 |
| O5 | C44 | 1.399354 |
| O5 | H142 | 0.990343 |
| O6 | C51 | 1.427210 |
| O6 | C52 | 1.394689 |
| O7 | C45 | 1.411290 |
| O7 | H143 | 0.975153 |
| O8 | C52 | 1.399987 |
| O8 | C61 | 1.366122 |
| O9 | H152 | 0.972831 |
| O9 | C48 | 1.406179 |
| O10 | H153 | 0.972772 |
| O10 | C49 | 1.406101 |
| O11 | H154 | 0.969970 |
| O11 | C50 | 1.396678 |
| O12 | C53 | 1.258275 |
| O13 | C53 | 1.235451 |
| O14 | H167 | 0.965533 |
| O14 | C55 | 1.408575 |
| O15 | C54 | 1.222119 |
| O16 | C92 | 1.380645 |
| O16 | C62 | 1.385434 |
| O17 | C63 | 1.364509 |
| O17 | C94 | 1.386966 |
| O18 | C82 | 1.357578 |
| O18 | H196 | 0.965035 |
| O19 | C85 | 1.413373 |
| O19 | H198 | 0.967800 |
| O20 | C87 | 1.353217 |
| O20 | H204 | 0.967415 |
| O21 | C84 | 1.231213 |
| O22 | C86 | 1.224425 |
| O23 | C88 | 1.209281 |
| O24 | C89 | 1.212690 |
| O25 | C97 | 1.210704 |
| O26 | C111 | 1.211698 |
| O27 | C118 | 1.367315 |
| O27 | C125 | 1.376174 |
| O28 | H224 | 0.974526 |
| O28 | C120 | 1.353702 |
| O29 | C117 | 1.235510 |
| O30 | H229 | 0.969531 |
| O30 | C128 | 1.343287 |
| N31 | C54 | 1.345455 |
| N31 | C43 | 1.445321 |
| N31 | H136 | 1.011243 |
| N32 | C86 | 1.334180 |
| N32 | H176 | 1.011277 |
| N32 | C72 | 1.457497 |
| N33 | C76 | 1.453958 |
| N33 | C84 | 1.336177 |
| N33 | H178 | 1.032236 |
| N34 | C97 | 1.344925 |
| N34 | C70 | 1.452538 |
| N34 | H179 | 1.019506 |
| N35 | C88 | 1.352027 |
| N35 | C78 | 1.435788 |
| N35 | H180 | 1.027678 |
| N36 | C103 | 1.448792 |
| N36 | H193 | 1.009512 |
| N36 | C89 | 1.351408 |
| N37 | H203 | 1.010182 |
| N37 | C98 | 1.449286 |
| N37 | C111 | 1.348372 |
| N38 | C104 | 1.454669 |
| N38 | H211 | 1.033478 |
| N38 | C117 | 1.316170 |
| N39 | C114 | 1.490650 |
| N39 | C124 | 1.476056 |
| N39 | C123 | 1.469950 |
| N39 | H40 | 1.028020 |
| N41 | H221 | 1.093643 |
| N41 | C119 | 1.491046 |
| N41 | H42 | 1.021719 |
| N41 | C130 | 1.467775 |
| C43 | C44 | 1.532295 |
| C43 | H131 | 1.096864 |
| C43 | C46 | 1.533467 |
| C44 | C45 | 1.541066 |
| C44 | H132 | 1.102788 |
| C45 | H133 | 1.096105 |
| C45 | C47 | 1.548622 |
| C46 | H134 | 1.099753 |
| C47 | C53 | 1.566552 |
| C47 | H135 | 1.099437 |
| C48 | C50 | 1.542809 |
| C48 | H137 | 1.100721 |
| C48 | C49 | 1.532818 |
| C49 | H138 | 1.102582 |
| C49 | C51 | 1.546800 |
| C50 | H139 | 1.095480 |
| C50 | C52 | 1.552551 |
| C51 | C55 | 1.535356 |
| C51 | H140 | 1.097387 |
| C52 | H141 | 1.101447 |
| C54 | C56 | 1.514805 |
| C55 | H144 | 1.094782 |
| C55 | H145 | 1.090556 |
| C56 | H147 | 1.089382 |
| C56 | H146 | 1.089385 |
| C56 | C58 | 1.538688 |
| C57 | C62 | 1.399254 |
| C57 | C63 | 1.407361 |
| C58 | C59 | 1.529749 |
| C58 | H148 | 1.091045 |
| C58 | H149 | 1.092502 |
| C59 | C60 | 1.531531 |
| C59 | H151 | 1.090526 |
| C59 | H150 | 1.091090 |
| C60 | H155 | 1.090642 |
| C60 | H156 | 1.091902 |
| C60 | C64 | 1.530381 |
| C61 | C65 | 1.400185 |
| C61 | C75 | 1.383836 |
| C62 | C69 | 1.386199 |
| C63 | C71 | 1.388070 |
| C64 | C68 | 1.529811 |
| C64 | H158 | 1.091756 |
| C64 | H157 | 1.091989 |
| C65 | C67 | 1.393902 |
| C65 | C74 | 1.481122 |
| C66 | C71 | 1.380446 |
| C66 | C69 | 1.379810 |
| C66 | C70 | 1.506118 |
| C67 | C80 | 1.384772 |
| C67 | C72 | 1.525352 |
| C68 | H160 | 1.092425 |
| C68 | H159 | 1.090992 |
| C68 | C73 | 1.531998 |
| C69 | H162 | 1.076222 |
| C70 | H161 | 1.097657 |
| C70 | C84 | 1.532566 |
| C71 | H163 | 1.075811 |
| C72 | H164 | 1.099376 |
| C72 | C89 | 1.539963 |
| C73 | H165 | 1.090220 |
| C73 | C77 | 1.528554 |
| C73 | H166 | 1.091568 |
| C74 | C87 | 1.397531 |
| C74 | C81 | 1.384673 |
| C75 | C82 | 1.390554 |
| C75 | H168 | 1.079982 |
| C76 | C79 | 1.522709 |
| C76 | H169 | 1.094768 |
| C76 | C88 | 1.543093 |
| C77 | H170 | 1.091807 |
| C77 | H171 | 1.091332 |
| C77 | C83 | 1.537568 |
| C78 | C86 | 1.530364 |
| C78 | H172 | 1.094155 |
| C78 | C85 | 1.555741 |
| C79 | C90 | 1.387843 |
| C79 | C81 | 1.390022 |
| C80 | C82 | 1.391045 |
| C80 | H173 | 1.074413 |
| C81 | H174 | 1.080300 |
| C83 | C96 | 1.526880 |
| C83 | C95 | 1.530551 |
| C83 | H175 | 1.099452 |
| C85 | H177 | 1.095384 |
| C85 | C91 | 1.514415 |
| C87 | C93 | 1.389354 |
| C90 | H181 | 1.077436 |
| C90 | C93 | 1.382096 |
| C91 | C99 | 1.387998 |
| C91 | C100 | 1.390095 |
| C92 | C102 | 1.390899 |
| C92 | C101 | 1.395582 |
| C93 | H182 | 1.079558 |
| C94 | C107 | 1.391124 |
| C94 | C106 | 1.389473 |
| C95 | H185 | 1.089451 |
| C95 | H184 | 1.086150 |
| C95 | H183 | 1.091291 |
| C96 | H187 | 1.088796 |
| C96 | H188 | 1.086605 |
| C96 | H186 | 1.086096 |
| C97 | C98 | 1.537241 |
| C98 | H189 | 1.096222 |
| C98 | C109 | 1.515415 |
| C99 | C101 | 1.383328 |
| C99 | H190 | 1.077018 |
| C100 | C102 | 1.381982 |
| C100 | H191 | 1.079233 |
| C102 | H192 | 1.078909 |
| C103 | H194 | 1.089918 |
| C103 | H195 | 1.094671 |
| C103 | C110 | 1.536912 |
| C104 | C105 | 1.548576 |
| C104 | C111 | 1.535674 |
| C104 | H197 | 1.096645 |
| C105 | H199 | 1.091390 |
| C105 | H200 | 1.090549 |
| C105 | C108 | 1.498064 |
| C106 | C112 | 1.379180 |
| C106 | H201 | 1.076237 |
| C107 | C113 | 1.384603 |
| C107 | H202 | 1.079713 |
| C108 | C113 | 1.388249 |
| C108 | C112 | 1.389913 |
| C109 | C115 | 1.390048 |
| C109 | C116 | 1.386454 |
| C110 | H205 | 1.087895 |
| C110 | H206 | 1.089704 |
| C110 | C114 | 1.525522 |
| C112 | H207 | 1.080892 |
| C113 | H208 | 1.079969 |
| C114 | H209 | 1.091903 |
| C114 | H210 | 1.092974 |
| C115 | H212 | 1.078341 |
| C115 | C118 | 1.385651 |
| C116 | C120 | 1.400201 |
| C117 | C119 | 1.545415 |
| C118 | C121 | 1.389857 |
| C119 | C122 | 1.510881 |
| C119 | H213 | 1.093802 |
| C120 | C121 | 1.383802 |
| C121 | H214 | 1.076919 |
| C122 | C126 | 1.388318 |
| C122 | C127 | 1.392242 |
| C123 | H216 | 1.088466 |
| C123 | H215 | 1.088633 |
| C123 | H217 | 1.087729 |
| C124 | H219 | 1.086697 |
| C124 | H218 | 1.087283 |
| C124 | H220 | 1.089737 |
| C125 | C126 | 1.386001 |
| C125 | C128 | 1.405543 |
| C126 | H222 | 1.079119 |
| C127 | C129 | 1.380091 |
| C127 | H223 | 1.078668 |
| C128 | C129 | 1.389945 |
| C129 | H225 | 1.077393 |
| C130 | H226 | 1.087570 |
| C130 | H227 | 1.089188 |
| C130 | H228 | 1.087691 |
MOLECULAR INFO
| Charge: | 1 |
| Spin polarization: | 1 |
| Multiplicity: | 2 |
JOB |
Calculation Setup
| Parameter | Value |
|---|---|
| program call | xtb xtbopt.xyz --ohess --charge +1 --uhf 1 |
| 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 | -392.0896781643 | Eh |
| SCC Energy | -396.625413342 | Eh |
| Isotropic ES | 0.8310351584 | Eh |
| Anisotropic ES | -0.0578535594 | Eh |
| Anisotropic XC | 0.0571594477 | Eh |
| Dispersion | -0.3744254917 | Eh |
| Repulsion Energy | 4.5357351777 | Eh |
| Additional Restraining | 0 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.0002225527 | Eh/Bohr |
| HOMO-LUMO Gap | 2.920073 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -30.3771 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | -5.942 | -2.625 | 6.556 | 9.229 |
| full | -5.232 | -2.316 | 5.158 | 19.581 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | -128.626 | 74.840 | 54.969 | -86.389 | -208.104 | 73.657 |
| q+dip | -103.346 | 71.013 | 45.614 | -81.993 | -181.573 | 57.733 |
| full | -105.974 | 68.128 | 50.423 | -82.501 | -181.540 | 55.551 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 1092.370 | s |
| CPU time | 1090.192 | s |
| End time | 2026-02-06T12:34:44.838 |
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