GENERAL INFO
| Title: | /AB-DB Cyclic-polypeptides - Enramycin B +2 Cyclic-polypeptides - Enramycin B +2 opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499887 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C109H144Cl2N26O31 |
| Calculation type: | Geometry optimization (Solvation) |
| Method: | GFN2-xTB |
| Solvation model: | water |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| Cl1 | C165 | 1.729922 |
| Cl2 | C166 | 1.756647 |
| O3 | C72 | 1.225232 |
| O4 | C74 | 1.220610 |
| O5 | C79 | 1.231917 |
| O6 | H234 | 0.968251 |
| O6 | C83 | 1.413762 |
| O7 | C87 | 1.223174 |
| O8 | C92 | 1.222644 |
| O9 | C94 | 1.224891 |
| O10 | C138 | 1.320446 |
| O10 | C120 | 1.434652 |
| O11 | H278 | 0.968381 |
| O11 | C108 | 1.402926 |
| O12 | C107 | 1.220611 |
| O13 | H285 | 0.977759 |
| O13 | C117 | 1.360082 |
| O14 | C114 | 1.223537 |
| O15 | C116 | 1.241032 |
| O16 | C121 | 1.220571 |
| O17 | C122 | 1.222272 |
| O18 | C126 | 1.221210 |
| O19 | H299 | 0.965807 |
| O19 | C133 | 1.414137 |
| O20 | C131 | 1.228034 |
| O21 | C134 | 1.230533 |
| O22 | C136 | 1.224050 |
| O23 | C138 | 1.211123 |
| O24 | C141 | 1.228265 |
| O25 | H308 | 0.974080 |
| O25 | C155 | 1.352014 |
| O26 | C145 | 1.219755 |
| O27 | H309 | 0.973406 |
| O27 | C169 | 1.343456 |
| O28 | H310 | 0.967648 |
| O28 | C171 | 1.355658 |
| O29 | H311 | 0.970824 |
| O29 | C177 | 1.366880 |
| O30 | C178 | 1.360828 |
| O30 | H312 | 0.969156 |
| O31 | C176 | 1.227585 |
| O32 | C180 | 1.248519 |
| O33 | C180 | 1.245902 |
| N34 | C74 | 1.344124 |
| N34 | H188 | 1.008823 |
| N34 | C69 | 1.448668 |
| N35 | C67 | 1.454177 |
| N35 | C75 | 1.333261 |
| N35 | H36 | 1.005194 |
| N37 | H191 | 1.004722 |
| N37 | C75 | 1.326121 |
| N37 | C70 | 1.452327 |
| N38 | C71 | 1.447249 |
| N38 | H194 | 1.024867 |
| N38 | C79 | 1.327532 |
| N39 | C77 | 1.456977 |
| N39 | C72 | 1.335337 |
| N39 | H195 | 1.010387 |
| N40 | C75 | 1.320190 |
| N40 | H208 | 1.005679 |
| N40 | H207 | 1.005746 |
| N41 | H209 | 1.013000 |
| N41 | C78 | 1.439708 |
| N41 | C94 | 1.332539 |
| N42 | H213 | 1.003457 |
| N42 | C86 | 1.450987 |
| N42 | C97 | 1.329709 |
| N43 | H44 | 1.009624 |
| N43 | C80 | 1.454054 |
| N43 | C97 | 1.329306 |
| N45 | C93 | 1.453706 |
| N45 | H216 | 1.022120 |
| N45 | C87 | 1.338971 |
| N46 | H220 | 1.007185 |
| N46 | C116 | 1.348596 |
| N46 | C81 | 1.447157 |
| N47 | C84 | 1.449262 |
| N47 | C114 | 1.345160 |
| N47 | H225 | 1.011837 |
| N48 | C106 | 1.450607 |
| N48 | C92 | 1.341443 |
| N48 | H232 | 1.008102 |
| N49 | H237 | 1.024062 |
| N49 | C95 | 1.450831 |
| N49 | C121 | 1.335422 |
| N50 | C115 | 1.450647 |
| N50 | C107 | 1.340384 |
| N50 | H248 | 1.009055 |
| N51 | H251 | 1.006220 |
| N51 | H250 | 1.010457 |
| N51 | C97 | 1.320085 |
| N52 | C126 | 1.336459 |
| N52 | C53 | 1.451692 |
| N52 | H257 | 1.012190 |
| C53 | H54 | 1.091126 |
| C53 | H55 | 1.094241 |
| C53 | C114 | 1.533221 |
| N56 | C122 | 1.341703 |
| N56 | C125 | 1.459959 |
| N56 | H259 | 1.016326 |
| N57 | C119 | 1.454129 |
| N57 | H262 | 1.017748 |
| N57 | C134 | 1.330753 |
| C58 | H61 | 1.096528 |
| C58 | C135 | 1.535701 |
| C58 | N59 | 1.451977 |
| C58 | C141 | 1.534798 |
| N59 | H60 | 1.026792 |
| N59 | C136 | 1.330928 |
| N62 | C131 | 1.336238 |
| N62 | H266 | 1.018764 |
| N62 | C127 | 1.448794 |
| N63 | C145 | 1.347436 |
| N63 | C118 | 1.439740 |
| N63 | H268 | 1.008900 |
| N64 | H269 | 1.008954 |
| N64 | C124 | 1.452672 |
| N64 | C141 | 1.332571 |
| N65 | H277 | 1.003651 |
| N65 | C116 | 1.349452 |
| N65 | H276 | 1.004397 |
| N66 | H298 | 1.023900 |
| N66 | C176 | 1.348835 |
| N66 | C144 | 1.440559 |
| C67 | C70 | 1.546155 |
| C67 | H181 | 1.094834 |
| C67 | C68 | 1.532438 |
| C68 | H182 | 1.090774 |
| C68 | C69 | 1.533108 |
| C68 | H183 | 1.090277 |
| C69 | C72 | 1.532619 |
| C69 | H184 | 1.097712 |
| C70 | H186 | 1.093355 |
| C70 | H185 | 1.091960 |
| C71 | C74 | 1.536125 |
| C71 | H187 | 1.098894 |
| C71 | C73 | 1.538001 |
| C73 | H190 | 1.090068 |
| C73 | H189 | 1.090988 |
| C73 | C76 | 1.531309 |
| C76 | H192 | 1.088775 |
| C76 | C81 | 1.531824 |
| C76 | H193 | 1.090874 |
| C77 | H196 | 1.095560 |
| C77 | C87 | 1.549884 |
| C77 | C85 | 1.500362 |
| C78 | H197 | 1.091733 |
| C78 | C83 | 1.548774 |
| C78 | C79 | 1.532493 |
| C80 | H198 | 1.093696 |
| C80 | C86 | 1.545376 |
| C80 | C82 | 1.531143 |
| C81 | H200 | 1.091010 |
| C81 | H199 | 1.093603 |
| C82 | C84 | 1.539581 |
| C82 | H202 | 1.089664 |
| C82 | H201 | 1.090022 |
| C83 | C91 | 1.522874 |
| C83 | H203 | 1.099252 |
| C84 | H204 | 1.097183 |
| C84 | C92 | 1.531125 |
| C85 | C98 | 1.388828 |
| C85 | C99 | 1.388595 |
| C86 | H206 | 1.091976 |
| C86 | H205 | 1.093188 |
| C88 | C96 | 1.534959 |
| C88 | C101 | 1.535534 |
| C88 | C89 | 1.536060 |
| C88 | H210 | 1.094329 |
| C89 | H211 | 1.089499 |
| C89 | C90 | 1.538474 |
| C89 | H212 | 1.092257 |
| C90 | H215 | 1.089109 |
| C90 | H214 | 1.090059 |
| C90 | C100 | 1.491482 |
| C91 | H217 | 1.085768 |
| C91 | H218 | 1.088229 |
| C91 | H219 | 1.085062 |
| C93 | C108 | 1.541193 |
| C93 | H221 | 1.095311 |
| C93 | C107 | 1.534624 |
| C94 | C95 | 1.535703 |
| C95 | H222 | 1.096202 |
| C95 | C109 | 1.510086 |
| C96 | H224 | 1.090627 |
| C96 | H223 | 1.092936 |
| C96 | C113 | 1.526058 |
| C98 | H226 | 1.079220 |
| C98 | C110 | 1.381466 |
| C99 | H227 | 1.078930 |
| C99 | C111 | 1.378427 |
| C100 | H228 | 1.082706 |
| C100 | C137 | 1.623172 |
| C100 | C112 | 1.452293 |
| C101 | H230 | 1.091204 |
| C101 | H231 | 1.093473 |
| C101 | C102 | 1.525174 |
| C102 | H104 | 1.086789 |
| C102 | H103 | 1.087141 |
| C102 | H105 | 1.087681 |
| C106 | C123 | 1.527225 |
| C106 | H233 | 1.095473 |
| C106 | C122 | 1.537243 |
| C108 | H235 | 1.095388 |
| C108 | H236 | 1.092791 |
| C109 | C129 | 1.389131 |
| C109 | C130 | 1.390391 |
| C110 | C117 | 1.392639 |
| C110 | H238 | 1.078200 |
| C111 | H239 | 1.075665 |
| C111 | C117 | 1.390817 |
| C112 | C137 | 1.537081 |
| C112 | H241 | 1.079272 |
| C112 | H240 | 1.080274 |
| C113 | H243 | 1.087021 |
| C113 | H244 | 1.086900 |
| C113 | H242 | 1.086179 |
| C115 | H245 | 1.094783 |
| C115 | C126 | 1.546428 |
| C115 | C128 | 1.510154 |
| C118 | C120 | 1.549416 |
| C118 | H246 | 1.104386 |
| C118 | C131 | 1.536646 |
| C119 | H247 | 1.100011 |
| C119 | C121 | 1.556837 |
| C119 | C132 | 1.504644 |
| C120 | C139 | 1.519463 |
| C120 | H249 | 1.098184 |
| C123 | H253 | 1.085801 |
| C123 | H252 | 1.085592 |
| C123 | H254 | 1.086852 |
| C124 | C134 | 1.535106 |
| C124 | H255 | 1.096163 |
| C124 | C133 | 1.534897 |
| C125 | C138 | 1.523193 |
| C125 | H256 | 1.095709 |
| C125 | C143 | 1.512906 |
| C127 | C136 | 1.549738 |
| C127 | H258 | 1.094757 |
| C127 | C142 | 1.507026 |
| C128 | C153 | 1.386438 |
| C128 | C154 | 1.389066 |
| C129 | H260 | 1.079456 |
| C129 | C146 | 1.380818 |
| C130 | C147 | 1.381398 |
| C130 | H261 | 1.080141 |
| C132 | C157 | 1.387596 |
| C132 | C158 | 1.389157 |
| C133 | C156 | 1.526084 |
| C133 | H263 | 1.100549 |
| C135 | H264 | 1.089579 |
| C135 | C140 | 1.536193 |
| C135 | H265 | 1.091723 |
| C137 | C159 | 1.385484 |
| C137 | H267 | 1.080099 |
| C139 | H271 | 1.085892 |
| C139 | H270 | 1.085718 |
| C139 | H272 | 1.084439 |
| C140 | H273 | 1.089029 |
| C140 | H274 | 1.088807 |
| C140 | C148 | 1.525527 |
| C142 | C162 | 1.387404 |
| C142 | C161 | 1.393706 |
| C143 | C164 | 1.389134 |
| C143 | C163 | 1.388659 |
| C144 | H275 | 1.095103 |
| C144 | C160 | 1.532268 |
| C144 | C145 | 1.539648 |
| C146 | C155 | 1.393944 |
| C146 | H279 | 1.078030 |
| C147 | H280 | 1.078263 |
| C147 | C155 | 1.392124 |
| C148 | N149 | 1.480796 |
| C148 | H282 | 1.090317 |
| C148 | H281 | 1.089518 |
| N149 | H152 | 1.036262 |
| N149 | H150 | 1.038131 |
| N149 | H151 | 1.020234 |
| C153 | C166 | 1.383271 |
| C153 | H283 | 1.077785 |
| C154 | H284 | 1.077577 |
| C154 | C165 | 1.379979 |
| C156 | H286 | 1.086518 |
| C156 | H288 | 1.087055 |
| C156 | H287 | 1.086015 |
| C157 | H289 | 1.078288 |
| C157 | C167 | 1.381341 |
| C158 | H290 | 1.080602 |
| C158 | C168 | 1.381764 |
| C159 | C170 | 1.420766 |
| C159 | H291 | 1.083445 |
| C160 | C180 | 1.544271 |
| C160 | H292 | 1.087555 |
| C160 | H293 | 1.088076 |
| C161 | C172 | 1.380252 |
| C161 | H294 | 1.079918 |
| C162 | C173 | 1.382708 |
| C162 | H295 | 1.076891 |
| C163 | H296 | 1.076763 |
| C163 | C174 | 1.381121 |
| C164 | C175 | 1.381650 |
| C164 | H297 | 1.079719 |
| C165 | C169 | 1.399195 |
| C166 | C169 | 1.396633 |
| C167 | H300 | 1.077594 |
| C167 | C171 | 1.391434 |
| C168 | C171 | 1.390183 |
| C168 | H301 | 1.080661 |
| C170 | C179 | 1.352193 |
| C170 | H302 | 1.082622 |
| C172 | H303 | 1.077762 |
| C172 | C177 | 1.390967 |
| C173 | C177 | 1.389872 |
| C173 | H304 | 1.079491 |
| C174 | C178 | 1.391292 |
| C174 | H305 | 1.078108 |
| C175 | H306 | 1.079593 |
| C175 | C178 | 1.388858 |
| C176 | C179 | 1.481389 |
| C179 | H307 | 1.079600 |
MOLECULAR INFO
| Charge: | 2 |
| Spin polarization: | 1 |
| Multiplicity: | 2 |
JOB |
Calculation Setup
| Parameter | Value |
|---|---|
| program call | xtb xtbhess1.xyz --opt extreme --cycles 50000 --charge +2 --uhf 1 --alpb water |
| coordinate file | xtbhess1.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 |
Solvation model
| Parameter | Value |
|---|---|
| Solvent | water |
| Parameter file | internal GFN2-xTB/ALPB |
| Dielectric constant | 8.0200E+01 |
| Reference state | gsolv [1 M gas/solution] |
| Free energy shift | 1.0808E-03 Eh 6.7819E-01 kcal/mol |
| Temperature | 2.9815E+02 K |
| Density | 1.0000E+00 kg/L |
| Solvent mass | 1.8000E+01 g/mol |
| Interaction kernel | P16 |
| Born radius scaling (c1) | 1.4744E+00 |
| Born radii integrator | GBOBC |
| Born offset | 0.0000E+00 a0 0.0000E+00 AA |
| H-bond correction | true |
| Ion screening | false |
| Surface tension | 1.0000E-05 Eh 1.5569E+01 dyn/cm |
| Grid points | 230 per atom |
| Solvation model | ALPB |
Energy Breakdown
| Energy Component | Value | Units |
|---|---|---|
| Total Energy | -516.6368442509 | Eh |
| SCC Energy | -524.1162586171 | Eh |
| Isotropic ES | 1.6541864562 | Eh |
| Anisotropic ES | -0.1361503765 | Eh |
| Anisotropic XC | 0.1357640765 | Eh |
| Dispersion | -0.5571177265 | Eh |
| Repulsion Energy | 7.4794143661 | Eh |
| Additional Restraining | 0 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 5.2600757807 | Eh/Bohr |
| HOMO-LUMO Gap | 1.084878 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -29.1945 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | -40.508 | 5.735 | 54.899 | 68.467 |
| full | -41.608 | 4.905 | 55.395 | 176.535 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | 609.227 | -169.426 | -1323.497 | -1332.780 | 1003.615 | 714.271 |
| q+dip | 642.224 | -174.306 | -1351.474 | -1364.743 | 964.569 | 709.249 |
| full | 645.633 | -172.897 | -1352.145 | -1367.349 | 965.467 | 706.512 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 518.120 | s |
| CPU time | 517.952 | s |
| End time | 2026-02-10T13:28:59.262 |
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