GENERAL INFO
| Title: | /AB-DB Phospho-glyco-lipids - Moenomycin -2 Phospho-glyco-lipids - Moenomycin -2 freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500374 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C69H106N5O34P |
| Calculation type: | Geometry optimization Frequency calculation |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| P1 | O27 | 1.496616 |
| P1 | O24 | 1.600964 |
| P1 | O26 | 1.494678 |
| P1 | O13 | 1.689839 |
| O2 | C47 | 1.393845 |
| O2 | C41 | 1.418821 |
| O3 | C45 | 1.414860 |
| O3 | C44 | 1.418960 |
| O4 | C46 | 1.426080 |
| O4 | C45 | 1.397705 |
| O5 | C53 | 1.423329 |
| O5 | C47 | 1.410911 |
| O6 | C54 | 1.397011 |
| O6 | C56 | 1.405626 |
| O7 | C52 | 1.425222 |
| O7 | C58 | 1.416516 |
| O8 | H131 | 0.968099 |
| O8 | C42 | 1.392136 |
| O9 | C61 | 1.391763 |
| O9 | C55 | 1.408233 |
| O10 | C49 | 1.423391 |
| O10 | C72 | 1.340817 |
| O11 | H138 | 0.966998 |
| O11 | C50 | 1.404938 |
| O12 | H139 | 0.991174 |
| O12 | C51 | 1.396983 |
| O13 | C54 | 1.364957 |
| O14 | C58 | 1.393689 |
| O14 | C67 | 1.422092 |
| O15 | C61 | 1.391842 |
| O15 | C70 | 1.407657 |
| O16 | C60 | 1.402979 |
| O16 | H154 | 0.964911 |
| O17 | H158 | 0.970518 |
| O17 | C63 | 1.399018 |
| O18 | H159 | 0.970348 |
| O18 | C64 | 1.415822 |
| O19 | C65 | 1.406833 |
| O19 | H160 | 0.970968 |
| O20 | C62 | 1.221129 |
| O21 | C68 | 1.385448 |
| O21 | H161 | 0.988435 |
| O22 | H162 | 0.962702 |
| O22 | C69 | 1.429313 |
| O23 | C66 | 1.217568 |
| O24 | C77 | 1.418479 |
| O25 | C71 | 1.220136 |
| O28 | C72 | 1.208224 |
| O29 | H168 | 1.014499 |
| O29 | C74 | 1.387056 |
| O30 | C75 | 1.228864 |
| O31 | C79 | 1.423171 |
| O31 | C85 | 1.412322 |
| O32 | C80 | 1.318200 |
| O32 | H174 | 1.000818 |
| O33 | C81 | 1.223708 |
| O34 | C84 | 1.226774 |
| O35 | C84 | 1.257892 |
| N36 | H126 | 1.012390 |
| N36 | C43 | 1.447244 |
| N36 | C66 | 1.341526 |
| N37 | C71 | 1.348339 |
| N37 | C48 | 1.445633 |
| N37 | H130 | 1.009998 |
| N38 | C62 | 1.328203 |
| N38 | H151 | 1.006244 |
| N38 | H150 | 1.018107 |
| N39 | H164 | 1.007617 |
| N39 | H163 | 1.010825 |
| N39 | C72 | 1.367533 |
| N40 | C78 | 1.406625 |
| N40 | H165 | 1.016577 |
| N40 | C75 | 1.331951 |
| C41 | C42 | 1.544736 |
| C41 | H110 | 1.099785 |
| C41 | C44 | 1.551349 |
| C42 | H111 | 1.097735 |
| C42 | C43 | 1.545695 |
| C43 | H112 | 1.094271 |
| C43 | C45 | 1.539150 |
| C44 | H113 | 1.096804 |
| C44 | C55 | 1.541797 |
| C45 | H114 | 1.098007 |
| C46 | C54 | 1.541672 |
| C46 | C49 | 1.528195 |
| C46 | H115 | 1.095480 |
| C47 | H116 | 1.099503 |
| C47 | C48 | 1.547586 |
| C48 | H117 | 1.098636 |
| C48 | C50 | 1.544586 |
| C49 | C51 | 1.558086 |
| C49 | H118 | 1.098080 |
| C50 | H119 | 1.091418 |
| C50 | C52 | 1.549036 |
| C51 | C56 | 1.545830 |
| C51 | C57 | 1.530204 |
| C52 | C53 | 1.546636 |
| C52 | H120 | 1.101571 |
| C53 | C59 | 1.521708 |
| C53 | H121 | 1.097457 |
| C54 | H122 | 1.107623 |
| C55 | H124 | 1.096146 |
| C55 | H123 | 1.097405 |
| C56 | H125 | 1.100365 |
| C56 | C62 | 1.538054 |
| C57 | H128 | 1.085558 |
| C57 | H129 | 1.086994 |
| C57 | H127 | 1.085832 |
| C58 | H132 | 1.097090 |
| C58 | C60 | 1.545171 |
| C59 | H135 | 1.085334 |
| C59 | H134 | 1.087228 |
| C59 | H133 | 1.087249 |
| C60 | C63 | 1.535440 |
| C60 | H136 | 1.104386 |
| C61 | H137 | 1.119776 |
| C61 | C64 | 1.551376 |
| C63 | C65 | 1.544878 |
| C63 | H140 | 1.098175 |
| C64 | C68 | 1.540180 |
| C64 | H141 | 1.094649 |
| C65 | C67 | 1.552327 |
| C65 | H142 | 1.100597 |
| C66 | C73 | 1.517822 |
| C67 | C75 | 1.540070 |
| C67 | H143 | 1.098093 |
| C68 | H144 | 1.101848 |
| C68 | C69 | 1.539250 |
| C69 | H145 | 1.098471 |
| C69 | C70 | 1.543214 |
| C70 | H146 | 1.109513 |
| C70 | C74 | 1.552801 |
| C71 | C76 | 1.506893 |
| C73 | H149 | 1.087110 |
| C73 | H147 | 1.088318 |
| C73 | H148 | 1.086593 |
| C74 | H152 | 1.096384 |
| C74 | H153 | 1.098879 |
| C76 | H155 | 1.085880 |
| C76 | H156 | 1.086212 |
| C76 | H157 | 1.088684 |
| C77 | H167 | 1.088243 |
| C77 | H166 | 1.094506 |
| C77 | C79 | 1.527728 |
| C78 | C81 | 1.443403 |
| C78 | C80 | 1.363835 |
| C79 | H169 | 1.094340 |
| C79 | C84 | 1.573390 |
| C80 | C82 | 1.497417 |
| C81 | C83 | 1.516238 |
| C82 | H170 | 1.091759 |
| C82 | H171 | 1.091689 |
| C82 | C83 | 1.530141 |
| C83 | H173 | 1.089926 |
| C83 | H172 | 1.090444 |
| C85 | H175 | 1.098290 |
| C85 | C86 | 1.508025 |
| C85 | H176 | 1.097178 |
| C86 | H177 | 1.082264 |
| C86 | C87 | 1.328008 |
| C87 | C89 | 1.501176 |
| C87 | C88 | 1.502416 |
| C88 | H179 | 1.091961 |
| C88 | C90 | 1.540718 |
| C88 | H178 | 1.086242 |
| C89 | H180 | 1.090026 |
| C89 | H182 | 1.087884 |
| C89 | H181 | 1.090406 |
| C90 | C93 | 1.495521 |
| C90 | H184 | 1.095723 |
| C90 | H183 | 1.089709 |
| C91 | C92 | 1.544525 |
| C91 | C94 | 1.516668 |
| C91 | C95 | 1.536525 |
| C91 | C96 | 1.532419 |
| C92 | H186 | 1.095261 |
| C92 | H185 | 1.092523 |
| C92 | C97 | 1.535035 |
| C93 | H187 | 1.085272 |
| C93 | C94 | 1.326675 |
| C94 | H188 | 1.085475 |
| C95 | H191 | 1.087459 |
| C95 | H189 | 1.086779 |
| C95 | H190 | 1.089439 |
| C96 | H194 | 1.086488 |
| C96 | H193 | 1.084749 |
| C96 | H192 | 1.087068 |
| C97 | H196 | 1.089055 |
| C97 | H195 | 1.090751 |
| C97 | C98 | 1.503196 |
| C98 | C99 | 1.511742 |
| C98 | C100 | 1.323269 |
| C99 | H198 | 1.092465 |
| C99 | C101 | 1.497621 |
| C99 | H197 | 1.094523 |
| C100 | H199 | 1.075992 |
| C100 | H200 | 1.078723 |
| C101 | H201 | 1.083383 |
| C101 | C102 | 1.328104 |
| C102 | C104 | 1.500117 |
| C102 | C103 | 1.506801 |
| C103 | H202 | 1.092767 |
| C103 | C105 | 1.542737 |
| C103 | H203 | 1.091670 |
| C104 | H205 | 1.090439 |
| C104 | H204 | 1.090015 |
| C104 | H206 | 1.085591 |
| C105 | H207 | 1.093828 |
| C105 | C106 | 1.495185 |
| C105 | H208 | 1.090427 |
| C106 | H209 | 1.083411 |
| C106 | C107 | 1.327368 |
| C107 | C108 | 1.501547 |
| C107 | C109 | 1.500191 |
| C108 | H211 | 1.086919 |
| C108 | H210 | 1.089581 |
| C108 | H212 | 1.090774 |
| C109 | H214 | 1.085726 |
| C109 | H215 | 1.089343 |
| C109 | H213 | 1.089287 |
MOLECULAR INFO
| Charge: | -2 |
| Spin polarization: | 1 |
| Multiplicity: | 2 |
JOB |
Calculation Setup
| Parameter | Value |
|---|---|
| program call | xtb xtbopt.xyz --ohess --charge -2 --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 | -357.9980481772 | Eh |
| SCC Energy | -361.5186104337 | Eh |
| Isotropic ES | 1.1096412385 | Eh |
| Anisotropic ES | -0.0566289967 | Eh |
| Anisotropic XC | 0.0191757558 | Eh |
| Dispersion | -0.2960262222 | Eh |
| Repulsion Energy | 3.5205622565 | Eh |
| Additional Restraining | 0 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.0005215952 | Eh/Bohr |
| HOMO-LUMO Gap | 0.159715 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -17.4807 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | 1.966 | 0.140 | -1.507 | 2.481 |
| full | 1.724 | -0.255 | -0.611 | 4.694 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | 65.630 | -29.771 | -78.821 | 40.172 | -87.041 | 13.190 |
| q+dip | 72.501 | -35.769 | -93.995 | 49.672 | -98.153 | 21.494 |
| full | 71.406 | -34.104 | -93.731 | 49.069 | -97.518 | 22.325 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 927.822 | s |
| CPU time | 927.750 | s |
| End time | 2026-02-09T16:07:00.223 |
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