GENERAL INFO
| Title: | /AB-DB Polymyxin - SPR-741 +3 Polymyxin - SPR-741 +3 freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500583 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C44H76N13O13 |
| Calculation type: | Geometry optimization Frequency calculation |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| O1 | C35 | 1.218859 |
| O2 | C37 | 1.238905 |
| O3 | C45 | 1.212975 |
| O4 | C48 | 1.210178 |
| O5 | C53 | 1.424893 |
| O5 | H131 | 0.964339 |
| O6 | C50 | 1.225789 |
| O7 | C52 | 1.206760 |
| O8 | C56 | 1.214335 |
| O9 | C60 | 1.220482 |
| O10 | H142 | 1.002946 |
| O10 | C64 | 1.414313 |
| O11 | H143 | 0.963991 |
| O11 | C69 | 1.400435 |
| O12 | C66 | 1.225348 |
| O13 | C72 | 1.224714 |
| N14 | C30 | 1.453905 |
| N14 | H80 | 1.013869 |
| N14 | C37 | 1.322772 |
| N15 | C35 | 1.358100 |
| N15 | C34 | 1.466899 |
| N15 | H82 | 1.009227 |
| N16 | C33 | 1.450559 |
| N16 | H97 | 1.008707 |
| N16 | C48 | 1.349127 |
| N17 | H101 | 1.017022 |
| N17 | C39 | 1.453516 |
| N17 | C45 | 1.351422 |
| N18 | C50 | 1.332504 |
| N18 | H102 | 1.024209 |
| N18 | C36 | 1.451989 |
| N19 | C46 | 1.461435 |
| N19 | H108 | 1.014594 |
| N19 | C52 | 1.372586 |
| N20 | C38 | 1.457027 |
| N20 | H111 | 1.013292 |
| N20 | C60 | 1.336397 |
| N21 | C56 | 1.337043 |
| N21 | H112 | 1.007884 |
| N21 | C49 | 1.453776 |
| N22 | C59 | 1.452610 |
| N22 | C66 | 1.346591 |
| N22 | H123 | 1.008474 |
| N23 | H24 | 1.023979 |
| N23 | H125 | 1.068636 |
| N23 | C54 | 1.486933 |
| N23 | H124 | 1.024287 |
| N25 | H129 | 1.080925 |
| N25 | H26 | 1.024045 |
| N25 | H130 | 1.024709 |
| N25 | C57 | 1.488270 |
| N27 | H28 | 1.025469 |
| N27 | C58 | 1.490318 |
| N27 | H132 | 1.055098 |
| N27 | H133 | 1.024577 |
| N29 | C72 | 1.346894 |
| N29 | C65 | 1.450728 |
| N29 | H138 | 1.009027 |
| C30 | H74 | 1.094993 |
| C30 | C31 | 1.533795 |
| C30 | C35 | 1.527371 |
| C31 | H75 | 1.090801 |
| C31 | H76 | 1.090667 |
| C31 | C32 | 1.537610 |
| C32 | C42 | 1.525790 |
| C32 | H77 | 1.094134 |
| C32 | C41 | 1.528137 |
| C33 | H78 | 1.100248 |
| C33 | C37 | 1.522896 |
| C33 | C43 | 1.541270 |
| C34 | H79 | 1.095488 |
| C34 | C40 | 1.531979 |
| C34 | C45 | 1.543870 |
| C36 | H81 | 1.096809 |
| C36 | C48 | 1.543427 |
| C36 | C47 | 1.540734 |
| C38 | C44 | 1.528410 |
| C38 | H83 | 1.100045 |
| C38 | C50 | 1.543539 |
| C39 | C51 | 1.545554 |
| C39 | C52 | 1.540292 |
| C39 | H84 | 1.095733 |
| C40 | C54 | 1.525770 |
| C40 | H86 | 1.089740 |
| C40 | H85 | 1.088683 |
| C41 | H89 | 1.089667 |
| C41 | H91 | 1.088198 |
| C41 | H90 | 1.086914 |
| C42 | H92 | 1.087640 |
| C42 | H93 | 1.086259 |
| C42 | H94 | 1.086103 |
| C43 | C55 | 1.504271 |
| C43 | H88 | 1.092046 |
| C43 | H87 | 1.090014 |
| C44 | C49 | 1.528993 |
| C44 | H95 | 1.091470 |
| C44 | H96 | 1.089462 |
| C46 | C53 | 1.539378 |
| C46 | H98 | 1.093635 |
| C46 | C56 | 1.545907 |
| C47 | C57 | 1.533599 |
| C47 | H100 | 1.092715 |
| C47 | H99 | 1.090957 |
| C49 | H104 | 1.094127 |
| C49 | H103 | 1.091011 |
| C51 | C58 | 1.526411 |
| C51 | H105 | 1.090521 |
| C51 | H106 | 1.090945 |
| C53 | H107 | 1.101909 |
| C53 | C61 | 1.521549 |
| C54 | H109 | 1.090741 |
| C54 | H110 | 1.092261 |
| C55 | C62 | 1.389917 |
| C55 | C63 | 1.390709 |
| C57 | H114 | 1.090360 |
| C57 | H113 | 1.091163 |
| C58 | H115 | 1.090089 |
| C58 | H116 | 1.095343 |
| C59 | C64 | 1.546388 |
| C59 | H117 | 1.092607 |
| C59 | C60 | 1.538221 |
| C61 | H120 | 1.088466 |
| C61 | H119 | 1.085753 |
| C61 | H118 | 1.088133 |
| C62 | H121 | 1.079743 |
| C62 | C67 | 1.383304 |
| C63 | H122 | 1.083513 |
| C63 | C68 | 1.385886 |
| C64 | H126 | 1.095796 |
| C64 | H127 | 1.091374 |
| C65 | C66 | 1.528148 |
| C65 | H128 | 1.097840 |
| C65 | C69 | 1.559538 |
| C67 | H134 | 1.078390 |
| C67 | C70 | 1.385770 |
| C68 | H135 | 1.080160 |
| C68 | C70 | 1.384092 |
| C69 | C71 | 1.522981 |
| C69 | H136 | 1.095806 |
| C70 | H137 | 1.078266 |
| C71 | H141 | 1.090050 |
| C71 | H140 | 1.085851 |
| C71 | H139 | 1.086835 |
| C72 | C73 | 1.502455 |
| C73 | H145 | 1.087978 |
| C73 | H146 | 1.086018 |
| C73 | H144 | 1.087947 |
MOLECULAR INFO
| Charge: | 3 |
| Spin polarization: | 1 |
| Multiplicity: | 2 |
JOB |
Calculation Setup
| Parameter | Value |
|---|---|
| program call | xtb xtbopt.xyz --ohess --charge +3 --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 | -222.7082406121 | Eh |
| SCC Energy | -225.3070273102 | Eh |
| Isotropic ES | 0.8418599051 | Eh |
| Anisotropic ES | -0.0653003682 | Eh |
| Anisotropic XC | 0.0668399562 | Eh |
| Dispersion | -0.1788727173 | Eh |
| Repulsion Energy | 2.598786698 | Eh |
| Additional Restraining | 0 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.0002709239 | Eh/Bohr |
| HOMO-LUMO Gap | 3.227803 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -26.0475 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | 5.896 | 5.332 | 2.849 | 8.445 |
| full | 4.731 | 3.718 | 4.170 | 18.608 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | 121.264 | 119.925 | -132.340 | 32.439 | -91.336 | 11.076 |
| q+dip | 109.145 | 113.692 | -136.482 | 30.582 | -107.260 | 27.336 |
| full | 107.790 | 115.536 | -134.448 | 31.108 | -107.838 | 26.657 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 244.574 | s |
| CPU time | 244.257 | s |
| End time | 2026-02-09T17:28:44.913 |
Report data
This HTML file
