GENERAL INFO
| Title: | /AB-DB Polymyxin - Soralimixin +5 Polymyxin - Soralimixin +5 freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500377 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C48H85Cl2N16O13 |
| Calculation type: | Geometry optimization Frequency calculation |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| Cl1 | C80 | 1.725975 |
| Cl2 | C84 | 1.718016 |
| O3 | C42 | 1.214112 |
| O4 | C44 | 1.214794 |
| O5 | C49 | 1.228969 |
| O6 | C55 | 1.229937 |
| O7 | C61 | 1.405363 |
| O7 | H144 | 0.967579 |
| O8 | C59 | 1.212761 |
| O9 | C62 | 1.234048 |
| O10 | C63 | 1.226023 |
| O11 | C64 | 1.227553 |
| O12 | C71 | 1.414997 |
| O12 | H159 | 0.963857 |
| O13 | C70 | 1.222734 |
| O14 | C74 | 1.206635 |
| O15 | C78 | 1.233206 |
| N16 | C44 | 1.333837 |
| N16 | H90 | 1.009669 |
| N16 | C37 | 1.447734 |
| N17 | H97 | 1.010800 |
| N17 | C42 | 1.350003 |
| N17 | C43 | 1.464832 |
| N18 | C49 | 1.337925 |
| N18 | H98 | 1.012911 |
| N18 | C40 | 1.465119 |
| N19 | C62 | 1.329396 |
| N19 | C41 | 1.458680 |
| N19 | H112 | 1.009160 |
| N20 | C50 | 1.455180 |
| N20 | C55 | 1.340400 |
| N20 | H113 | 1.019483 |
| N21 | C53 | 1.460072 |
| N21 | H121 | 1.008533 |
| N21 | C59 | 1.350266 |
| N22 | C63 | 1.334916 |
| N22 | H123 | 1.007635 |
| N22 | C51 | 1.452610 |
| N23 | C64 | 1.326752 |
| N23 | H124 | 1.016565 |
| N23 | C54 | 1.452813 |
| N24 | H131 | 1.009342 |
| N24 | C58 | 1.456204 |
| N24 | C70 | 1.342984 |
| N25 | C57 | 1.486426 |
| N25 | H26 | 1.023263 |
| N25 | H141 | 1.029387 |
| N25 | H140 | 1.063927 |
| N27 | C66 | 1.445242 |
| N27 | C74 | 1.355235 |
| N27 | H142 | 1.010307 |
| N28 | H150 | 1.086506 |
| N28 | C67 | 1.485065 |
| N28 | H29 | 1.024737 |
| N28 | H151 | 1.025349 |
| N30 | H152 | 1.023331 |
| N30 | H153 | 1.045374 |
| N30 | C68 | 1.478133 |
| N30 | H31 | 1.067822 |
| N32 | H154 | 1.079218 |
| N32 | H155 | 1.024996 |
| N32 | H33 | 1.023943 |
| N32 | C69 | 1.484471 |
| N34 | C73 | 1.448067 |
| N34 | H156 | 1.007517 |
| N34 | C78 | 1.349848 |
| N35 | C77 | 1.492038 |
| N35 | H160 | 1.030075 |
| N35 | H36 | 1.031321 |
| N35 | H161 | 1.030500 |
| C37 | C42 | 1.549367 |
| C37 | H85 | 1.099011 |
| C37 | C38 | 1.540049 |
| C38 | H86 | 1.092838 |
| C38 | C39 | 1.542568 |
| C38 | H87 | 1.092777 |
| C39 | H88 | 1.095044 |
| C39 | C48 | 1.528398 |
| C39 | C47 | 1.526377 |
| C40 | H89 | 1.093695 |
| C40 | C44 | 1.555463 |
| C40 | C46 | 1.527261 |
| C41 | H91 | 1.097929 |
| C41 | C49 | 1.526025 |
| C41 | C45 | 1.531009 |
| C43 | C55 | 1.522757 |
| C43 | H92 | 1.100214 |
| C43 | C52 | 1.537252 |
| C45 | C51 | 1.533717 |
| C45 | H94 | 1.090904 |
| C45 | H93 | 1.092428 |
| C46 | H95 | 1.091177 |
| C46 | H96 | 1.090436 |
| C46 | C57 | 1.528705 |
| C47 | H99 | 1.087718 |
| C47 | H101 | 1.088012 |
| C47 | H100 | 1.086381 |
| C48 | H104 | 1.090602 |
| C48 | H102 | 1.087005 |
| C48 | H103 | 1.088668 |
| C50 | H105 | 1.098123 |
| C50 | C59 | 1.539783 |
| C50 | C56 | 1.537997 |
| C51 | H106 | 1.091924 |
| C51 | H107 | 1.093737 |
| C52 | C65 | 1.522552 |
| C52 | H108 | 1.090785 |
| C52 | H109 | 1.088566 |
| C53 | C64 | 1.546446 |
| C53 | H110 | 1.097604 |
| C53 | C60 | 1.543999 |
| C54 | C63 | 1.529746 |
| C54 | H111 | 1.091814 |
| C54 | C61 | 1.569140 |
| C56 | C67 | 1.526277 |
| C56 | H114 | 1.091274 |
| C56 | H115 | 1.091258 |
| C57 | H116 | 1.089654 |
| C57 | H117 | 1.090369 |
| C58 | C62 | 1.541243 |
| C58 | C68 | 1.546767 |
| C58 | H118 | 1.093280 |
| C60 | H119 | 1.091284 |
| C60 | C69 | 1.530602 |
| C60 | H120 | 1.090853 |
| C61 | H122 | 1.094928 |
| C61 | C72 | 1.524907 |
| C65 | H127 | 1.084541 |
| C65 | H128 | 1.087596 |
| C65 | H126 | 1.085938 |
| C66 | C70 | 1.534491 |
| C66 | H125 | 1.094610 |
| C66 | C71 | 1.548783 |
| C67 | H130 | 1.091403 |
| C67 | H129 | 1.091217 |
| C68 | H133 | 1.092637 |
| C68 | H132 | 1.091867 |
| C69 | H134 | 1.090797 |
| C69 | H135 | 1.090946 |
| C71 | H136 | 1.097470 |
| C71 | C76 | 1.525990 |
| C72 | H137 | 1.085413 |
| C72 | H139 | 1.085750 |
| C72 | H138 | 1.086396 |
| C73 | H143 | 1.102976 |
| C73 | C75 | 1.534916 |
| C73 | C74 | 1.550844 |
| C75 | H146 | 1.091907 |
| C75 | H145 | 1.091152 |
| C75 | C77 | 1.530518 |
| C76 | H147 | 1.085435 |
| C76 | H148 | 1.086900 |
| C76 | H149 | 1.087172 |
| C77 | H158 | 1.091763 |
| C77 | H157 | 1.091236 |
| C78 | C79 | 1.481616 |
| C79 | C80 | 1.400342 |
| C79 | C81 | 1.397509 |
| C80 | C82 | 1.385905 |
| C81 | H162 | 1.080029 |
| C81 | C83 | 1.379714 |
| C82 | H163 | 1.078044 |
| C82 | C84 | 1.390113 |
| C83 | C84 | 1.393429 |
| C83 | H164 | 1.077757 |
MOLECULAR INFO
| Charge: | 5 |
| Spin polarization: | 1 |
| Multiplicity: | 2 |
JOB |
Calculation Setup
| Parameter | Value |
|---|---|
| program call | xtb xtbopt.xyz --ohess --charge +5 --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 | -252.6027776992 | Eh |
| SCC Energy | -255.4683580144 | Eh |
| Isotropic ES | 1.3771479985 | Eh |
| Anisotropic ES | -0.1048173183 | Eh |
| Anisotropic XC | 0.0676403268 | Eh |
| Dispersion | -0.205099682 | Eh |
| Repulsion Energy | 2.8655803151 | Eh |
| Additional Restraining | 0 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.0004221316 | Eh/Bohr |
| HOMO-LUMO Gap | 2.742665 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -37.5586 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | 3.377 | 11.528 | -7.035 | 13.921 |
| full | 2.059 | 11.653 | -6.358 | 34.145 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | -123.219 | -469.678 | 299.020 | 366.951 | -487.419 | -175.801 |
| q+dip | -110.654 | -489.106 | 298.251 | 370.588 | -498.290 | -187.598 |
| full | -110.861 | -491.726 | 298.624 | 371.541 | -497.729 | -187.763 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 334.266 | s |
| CPU time | 334.236 | s |
| End time | 2026-02-09T17:04:27.786 |
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