GENERAL INFO
| Title: | IPAIAGAIGGLIRK |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285135 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C62H115N18O15 |
| Calculation type: | Single point |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.462974 |
| N1 | H205 | 1.000000 |
| N1 | H207 | 0.999999 |
| N1 | H206 | 0.999999 |
| C2 | C4 | 1.549748 |
| C2 | C17 | 1.547304 |
| C2 | H3 | 1.085758 |
| C4 | C10 | 1.548395 |
| C4 | C6 | 1.542621 |
| C4 | H5 | 1.090894 |
| C6 | H8 | 1.090270 |
| C6 | H7 | 1.089863 |
| C6 | H9 | 1.089537 |
| C10 | C13 | 1.536381 |
| C10 | H11 | 1.090781 |
| C10 | H12 | 1.090414 |
| C13 | H14 | 1.090362 |
| C13 | H16 | 1.090123 |
| C13 | H15 | 1.088991 |
| C17 | N19 | 1.357186 |
| C17 | O18 | 1.239891 |
| N19 | C29 | 1.465490 |
| N19 | C20 | 1.459481 |
| C20 | C23 | 1.525788 |
| C20 | H21 | 1.090287 |
| C20 | H22 | 1.089071 |
| C23 | C26 | 1.526250 |
| C23 | H25 | 1.090428 |
| C23 | H24 | 1.090405 |
| C26 | C29 | 1.531770 |
| C26 | H27 | 1.090408 |
| C26 | H28 | 1.090290 |
| C29 | C31 | 1.537803 |
| C29 | H30 | 1.091027 |
| C31 | N33 | 1.338362 |
| C31 | O32 | 1.231078 |
| N33 | C35 | 1.463129 |
| N33 | H34 | 1.008192 |
| C35 | C41 | 1.544540 |
| C35 | C37 | 1.533353 |
| C35 | H36 | 1.090963 |
| C37 | H40 | 1.090601 |
| C37 | H38 | 1.090408 |
| C37 | H39 | 1.090011 |
| C41 | N43 | 1.341140 |
| C41 | O42 | 1.234634 |
| N43 | C45 | 1.470868 |
| N43 | H44 | 1.010073 |
| C45 | C47 | 1.552526 |
| C45 | C60 | 1.533938 |
| C45 | H46 | 1.088878 |
| C47 | C53 | 1.543385 |
| C47 | C49 | 1.534250 |
| C47 | H48 | 1.091294 |
| C49 | H50 | 1.089796 |
| C49 | H52 | 1.089496 |
| C49 | H51 | 1.086247 |
| C53 | C56 | 1.536052 |
| C53 | H55 | 1.091731 |
| C53 | H54 | 1.090213 |
| C56 | H57 | 1.090480 |
| C56 | H59 | 1.090043 |
| C56 | H58 | 1.088404 |
| C60 | N62 | 1.338507 |
| C60 | O61 | 1.225511 |
| N62 | C64 | 1.468380 |
| N62 | H63 | 1.014722 |
| C64 | C70 | 1.543514 |
| C64 | C66 | 1.534060 |
| C64 | H65 | 1.091360 |
| C66 | H67 | 1.090881 |
| C66 | H68 | 1.090613 |
| C66 | H69 | 1.090088 |
| C70 | N72 | 1.339848 |
| C70 | O71 | 1.232791 |
| N72 | C74 | 1.467439 |
| N72 | H73 | 1.015745 |
| C74 | C77 | 1.532090 |
| C74 | H76 | 1.089620 |
| C74 | H75 | 1.089079 |
| C77 | N79 | 1.339197 |
| C77 | O78 | 1.230723 |
| N79 | C81 | 1.465598 |
| N79 | H80 | 1.015895 |
| C81 | C87 | 1.541822 |
| C81 | C83 | 1.531302 |
| C81 | H82 | 1.091373 |
| C83 | H85 | 1.090957 |
| C83 | H84 | 1.089439 |
| C83 | H86 | 1.089186 |
| C87 | N89 | 1.337237 |
| C87 | O88 | 1.231043 |
| N89 | C91 | 1.468503 |
| N89 | H90 | 1.016448 |
| C91 | C93 | 1.550128 |
| C91 | C106 | 1.532589 |
| C91 | H92 | 1.089256 |
| C93 | C99 | 1.546944 |
| C93 | C95 | 1.541526 |
| C93 | H94 | 1.090958 |
| C95 | H96 | 1.089693 |
| C95 | H98 | 1.089378 |
| C95 | H97 | 1.089288 |
| C99 | C102 | 1.535619 |
| C99 | H100 | 1.089537 |
| C99 | H101 | 1.087248 |
| C102 | H103 | 1.090142 |
| C102 | H104 | 1.089702 |
| C102 | H105 | 1.088900 |
| C106 | N108 | 1.337537 |
| C106 | O107 | 1.225220 |
| N108 | C110 | 1.468373 |
| N108 | H109 | 1.017586 |
| C110 | C113 | 1.530805 |
| C110 | H111 | 1.089095 |
| C110 | H112 | 1.087789 |
| C113 | N115 | 1.335890 |
| C113 | O114 | 1.231039 |
| N115 | C117 | 1.468956 |
| N115 | H116 | 1.016478 |
| C117 | C120 | 1.529567 |
| C117 | H118 | 1.089923 |
| C117 | H119 | 1.089425 |
| C120 | N122 | 1.335106 |
| C120 | O121 | 1.233364 |
| N122 | C124 | 1.460415 |
| N122 | H123 | 1.017445 |
| C124 | C126 | 1.544095 |
| C124 | C139 | 1.533141 |
| C124 | H125 | 1.085285 |
| C126 | C129 | 1.546163 |
| C126 | H128 | 1.091001 |
| C126 | H127 | 1.090593 |
| C129 | C135 | 1.529412 |
| C129 | C131 | 1.528939 |
| C129 | H130 | 1.090304 |
| C131 | H133 | 1.089665 |
| C131 | H132 | 1.089655 |
| C131 | H134 | 1.088991 |
| C135 | H136 | 1.090947 |
| C135 | H137 | 1.089285 |
| C135 | H138 | 1.089281 |
| C139 | N141 | 1.337725 |
| C139 | O140 | 1.228252 |
| N141 | C143 | 1.466654 |
| N141 | H142 | 1.016668 |
| C143 | C145 | 1.547520 |
| C143 | C158 | 1.532876 |
| C143 | H144 | 1.088825 |
| C145 | C151 | 1.545870 |
| C145 | C147 | 1.538375 |
| C145 | H146 | 1.091633 |
| C147 | H148 | 1.090895 |
| C147 | H150 | 1.088945 |
| C147 | H149 | 1.085801 |
| C151 | C154 | 1.533259 |
| C151 | H153 | 1.090264 |
| C151 | H152 | 1.089439 |
| C154 | H155 | 1.088806 |
| C154 | H157 | 1.087994 |
| C154 | H156 | 1.087428 |
| C158 | N160 | 1.343367 |
| C158 | O159 | 1.226852 |
| N160 | C162 | 1.475168 |
| N160 | H161 | 1.010150 |
| C162 | C164 | 1.541639 |
| C162 | C182 | 1.539274 |
| C162 | H163 | 1.092866 |
| C164 | C167 | 1.541209 |
| C164 | H165 | 1.092210 |
| C164 | H166 | 1.091148 |
| C167 | C170 | 1.538358 |
| C167 | H169 | 1.088967 |
| C167 | H168 | 1.088178 |
| C170 | N173 | 1.473563 |
| C170 | H172 | 1.090734 |
| C170 | H171 | 1.090666 |
| N173 | C175 | 1.318316 |
| N173 | H174 | 1.013669 |
| C175 | N176 | 1.302689 |
| C175 | N179 | 1.301553 |
| N176 | H177 | 1.003631 |
| N176 | H178 | 1.001443 |
| N179 | H181 | 1.001633 |
| N179 | H180 | 1.001376 |
| C182 | N184 | 1.337473 |
| C182 | O183 | 1.226831 |
| N184 | C186 | 1.472178 |
| N184 | H185 | 1.014676 |
| C186 | C188 | 1.542426 |
| C186 | C208 | 1.542184 |
| C186 | H187 | 1.092319 |
| C188 | C191 | 1.542783 |
| C188 | H190 | 1.091405 |
| C188 | H189 | 1.086208 |
| C191 | C194 | 1.540818 |
| C191 | H192 | 1.090967 |
| C191 | H193 | 1.088484 |
| C194 | C197 | 1.538865 |
| C194 | H195 | 1.092041 |
| C194 | H196 | 1.091506 |
| C197 | N200 | 1.485068 |
| C197 | H199 | 1.093892 |
| C197 | H198 | 1.092410 |
| N200 | H202 | 1.020672 |
| N200 | H201 | 1.020485 |
| N200 | H203 | 1.007859 |
| O204 | C208 | 1.231152 |
| C208 | O209 | 1.258400 |
| O209 | H210 | 0.960001 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4547.64767801 | Eh |
| Nuclear Repulsion | 21114.72385480 | Eh |
| Electronic Energy | -25662.37153281 | Eh |
| One Electron Energy | -48170.95010237 | Eh |
| Two Electron Energy | 22508.57856955 | Eh |
| Potential Energy | -9077.56532025 | Eh |
| Kinetic Energy | 4529.91764224 | Eh |
| Virial Ratio | 2.00391399 | |
| Dispersion correction | -0.403261173 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 3 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 47.20066 | -54.21300 | -7.01234 |
| y | -77.46178 | 57.34990 | -20.11188 |
| z | -13.02295 | 16.73045 | 3.70750 |
| μ [Debye] | 54.95261 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4547.64767801 | Eh |
| Final Single Point Energy | -4548.05093918 | |
| Nuclear Repulsion | 21114.7238548 | Eh |
| Dispersion correction | -0.403261173 | Eh |
Report data
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