GENERAL INFO
| Title: | FWGQNGRNLSGIL |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285136 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C66H102N20O18 |
| Calculation type: | Single point |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.462852 |
| N1 | H205 | 1.000000 |
| N1 | H206 | 1.000000 |
| N1 | H204 | 0.999999 |
| C2 | C18 | 1.544856 |
| C2 | C4 | 1.539863 |
| C2 | H3 | 1.090579 |
| C4 | C7 | 1.518055 |
| C4 | H6 | 1.091307 |
| C4 | H5 | 1.090259 |
| C7 | C16 | 1.407991 |
| C7 | C8 | 1.406665 |
| C8 | C10 | 1.405594 |
| C8 | H9 | 1.080291 |
| C10 | C12 | 1.406581 |
| C10 | H11 | 1.079736 |
| C12 | C14 | 1.406960 |
| C12 | H13 | 1.082137 |
| C14 | C16 | 1.406169 |
| C14 | H15 | 1.080173 |
| C16 | H17 | 1.081418 |
| C18 | N20 | 1.337992 |
| C18 | O19 | 1.232403 |
| N20 | C22 | 1.471990 |
| N20 | H21 | 1.016154 |
| C22 | C42 | 1.538292 |
| C22 | C24 | 1.537014 |
| C22 | H23 | 1.089175 |
| C24 | C27 | 1.501773 |
| C24 | H25 | 1.090402 |
| C24 | H26 | 1.089615 |
| C27 | C41 | 1.461299 |
| C27 | C28 | 1.353675 |
| C28 | N30 | 1.381797 |
| C28 | H29 | 1.082034 |
| N30 | C32 | 1.377863 |
| N30 | H31 | 1.011060 |
| C32 | C41 | 1.428582 |
| C32 | C33 | 1.403391 |
| C33 | C35 | 1.405715 |
| C33 | H34 | 1.077565 |
| C35 | C37 | 1.407998 |
| C35 | H36 | 1.080851 |
| C37 | C39 | 1.408258 |
| C37 | H38 | 1.079287 |
| C39 | C41 | 1.410878 |
| C39 | H40 | 1.080839 |
| C42 | N44 | 1.334983 |
| C42 | O43 | 1.234182 |
| N44 | C46 | 1.471324 |
| N44 | H45 | 1.015735 |
| C46 | C49 | 1.528636 |
| C46 | H47 | 1.089653 |
| C46 | H48 | 1.088993 |
| C49 | N51 | 1.327763 |
| C49 | O50 | 1.226964 |
| N51 | C53 | 1.459848 |
| N51 | H52 | 1.008665 |
| C53 | C55 | 1.541332 |
| C53 | C66 | 1.538529 |
| C53 | H54 | 1.090602 |
| C55 | C58 | 1.529017 |
| C55 | H57 | 1.091544 |
| C55 | H56 | 1.089974 |
| C58 | C61 | 1.514003 |
| C58 | H60 | 1.089901 |
| C58 | H59 | 1.087001 |
| C61 | N63 | 1.310863 |
| C61 | O62 | 1.219205 |
| N63 | H64 | 1.020332 |
| N63 | H65 | 1.001636 |
| C66 | N68 | 1.334269 |
| C66 | O67 | 1.230866 |
| N68 | C70 | 1.459424 |
| N68 | H69 | 1.005588 |
| C70 | C72 | 1.545541 |
| C70 | C80 | 1.526855 |
| C70 | H71 | 1.094517 |
| C72 | C75 | 1.523466 |
| C72 | H74 | 1.089894 |
| C72 | H73 | 1.088716 |
| C75 | N77 | 1.310690 |
| C75 | O76 | 1.214999 |
| N77 | H79 | 1.008048 |
| N77 | H78 | 1.002409 |
| C80 | N82 | 1.327421 |
| C80 | O81 | 1.234742 |
| N82 | C84 | 1.458030 |
| N82 | H83 | 1.016142 |
| C84 | C87 | 1.536742 |
| C84 | H85 | 1.090604 |
| C84 | H86 | 1.090112 |
| C87 | N89 | 1.341345 |
| C87 | O88 | 1.227711 |
| N89 | C91 | 1.481528 |
| N89 | H90 | 1.014929 |
| C91 | C93 | 1.551735 |
| C91 | C111 | 1.550177 |
| C91 | H92 | 1.090821 |
| C93 | C96 | 1.537367 |
| C93 | H94 | 1.091373 |
| C93 | H95 | 1.090976 |
| C96 | C99 | 1.546256 |
| C96 | H98 | 1.091435 |
| C96 | H97 | 1.087563 |
| C99 | N102 | 1.481012 |
| C99 | H100 | 1.092038 |
| C99 | H101 | 1.091093 |
| N102 | C104 | 1.326195 |
| N102 | H103 | 1.004248 |
| C104 | N108 | 1.302719 |
| C104 | N105 | 1.298160 |
| N105 | H106 | 1.020036 |
| N105 | H107 | 1.001444 |
| N108 | H109 | 1.004874 |
| N108 | H110 | 1.002365 |
| C111 | N113 | 1.331602 |
| C111 | O112 | 1.230482 |
| N113 | C115 | 1.468115 |
| N113 | H114 | 1.013254 |
| C115 | C117 | 1.547342 |
| C115 | C125 | 1.543692 |
| C115 | H116 | 1.091246 |
| C117 | C120 | 1.517936 |
| C117 | H119 | 1.089271 |
| C117 | H118 | 1.088554 |
| C120 | N122 | 1.309689 |
| C120 | O121 | 1.216973 |
| N122 | H124 | 1.015124 |
| N122 | H123 | 1.001289 |
| C125 | N127 | 1.337774 |
| C125 | O126 | 1.223514 |
| N127 | C129 | 1.477093 |
| N127 | H128 | 1.012707 |
| C129 | C144 | 1.548281 |
| C129 | C131 | 1.547934 |
| C129 | H130 | 1.084559 |
| C131 | C134 | 1.542575 |
| C131 | H132 | 1.090927 |
| C131 | H133 | 1.089873 |
| C134 | C136 | 1.529694 |
| C134 | C140 | 1.524728 |
| C134 | H135 | 1.091066 |
| C136 | H138 | 1.089232 |
| C136 | H139 | 1.088326 |
| C136 | H137 | 1.087489 |
| C140 | H141 | 1.089906 |
| C140 | H143 | 1.088668 |
| C140 | H142 | 1.082606 |
| C144 | N146 | 1.332013 |
| C144 | O145 | 1.232918 |
| N146 | C148 | 1.467075 |
| N146 | H147 | 1.009606 |
| C148 | C155 | 1.539278 |
| C148 | C150 | 1.534468 |
| C148 | H149 | 1.090894 |
| C150 | O153 | 1.416574 |
| C150 | H151 | 1.092073 |
| C150 | H152 | 1.091528 |
| O153 | H154 | 0.966690 |
| C155 | N157 | 1.334326 |
| C155 | O156 | 1.226398 |
| N157 | C159 | 1.466510 |
| N157 | H158 | 1.008712 |
| C159 | C162 | 1.536141 |
| C159 | H161 | 1.089825 |
| C159 | H160 | 1.088767 |
| C162 | N164 | 1.342649 |
| C162 | O163 | 1.226768 |
| N164 | C166 | 1.477621 |
| N164 | H165 | 1.013275 |
| C166 | C168 | 1.554012 |
| C166 | C181 | 1.543065 |
| C166 | H167 | 1.091799 |
| C168 | C174 | 1.544564 |
| C168 | C170 | 1.541524 |
| C168 | H169 | 1.090231 |
| C170 | H172 | 1.091668 |
| C170 | H173 | 1.090631 |
| C170 | H171 | 1.088857 |
| C174 | C177 | 1.532638 |
| C174 | H176 | 1.089647 |
| C174 | H175 | 1.089368 |
| C177 | H179 | 1.090183 |
| C177 | H178 | 1.090007 |
| C177 | H180 | 1.089565 |
| C181 | N183 | 1.339954 |
| C181 | O182 | 1.229756 |
| N183 | C185 | 1.476461 |
| N183 | H184 | 1.008265 |
| C185 | C187 | 1.545203 |
| C185 | C201 | 1.532521 |
| C185 | H186 | 1.089120 |
| C187 | C190 | 1.542993 |
| C187 | H188 | 1.091195 |
| C187 | H189 | 1.090200 |
| C190 | C192 | 1.531403 |
| C190 | C196 | 1.528594 |
| C190 | H191 | 1.090428 |
| C192 | H194 | 1.089075 |
| C192 | H193 | 1.088741 |
| C192 | H195 | 1.087846 |
| C196 | H199 | 1.089659 |
| C196 | H198 | 1.089487 |
| C196 | H197 | 1.089332 |
| O200 | C201 | 1.231580 |
| C201 | O202 | 1.258400 |
| O202 | H203 | 0.960001 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5027.86168426 | Eh |
| Nuclear Repulsion | 24341.30735530 | Eh |
| Electronic Energy | -29369.16903956 | Eh |
| One Electron Energy | -55302.79308348 | Eh |
| Two Electron Energy | 25933.62404392 | Eh |
| Potential Energy | -10037.33118848 | Eh |
| Kinetic Energy | 5009.46950422 | Eh |
| Virial Ratio | 2.00367148 | |
| Dispersion correction | -0.415064780 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.59476 | 3.36649 | -2.22827 |
| y | -22.10490 | 21.36203 | -0.74287 |
| z | -23.04732 | 27.54521 | 4.49789 |
| μ [Debye] | 12.89773 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5027.86168426 | Eh |
| Final Single Point Energy | -5028.27674904 | |
| Nuclear Repulsion | 24341.3073553 | Eh |
| Dispersion correction | -0.415064780 | Eh |
Report data
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