GENERAL INFO
| Title: | TNNMFIKDIHIKFHE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285128 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C86H134N23O23S |
| Calculation type: | Single point |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.466110 |
| N1 | H260 | 1.000000 |
| N1 | H261 | 1.000000 |
| N1 | H259 | 1.000000 |
| C2 | C4 | 1.537383 |
| C2 | C12 | 1.529650 |
| C2 | H3 | 1.087281 |
| C4 | C6 | 1.528879 |
| C4 | O10 | 1.408650 |
| C4 | H5 | 1.090403 |
| C6 | H8 | 1.089833 |
| C6 | H7 | 1.088178 |
| C6 | H9 | 1.087946 |
| O10 | H11 | 0.960462 |
| C12 | N14 | 1.330185 |
| C12 | O13 | 1.232341 |
| N14 | C16 | 1.455011 |
| N14 | H15 | 1.011651 |
| C16 | C18 | 1.538350 |
| C16 | C26 | 1.533196 |
| C16 | H17 | 1.091964 |
| C18 | C21 | 1.514972 |
| C18 | H20 | 1.090515 |
| C18 | H19 | 1.089318 |
| C21 | N23 | 1.310351 |
| C21 | O22 | 1.218118 |
| N23 | H24 | 1.006413 |
| N23 | H25 | 1.003511 |
| C26 | N28 | 1.332998 |
| C26 | O27 | 1.226783 |
| N28 | C30 | 1.459457 |
| N28 | H29 | 1.011601 |
| C30 | C40 | 1.554615 |
| C30 | C32 | 1.540129 |
| C30 | H31 | 1.091821 |
| C32 | C35 | 1.522359 |
| C32 | H34 | 1.090314 |
| C32 | H33 | 1.090102 |
| C35 | N37 | 1.311217 |
| C35 | O36 | 1.217011 |
| N37 | H39 | 1.004037 |
| N37 | H38 | 1.002791 |
| C40 | N42 | 1.340521 |
| C40 | O41 | 1.231656 |
| N42 | C44 | 1.472762 |
| N42 | H43 | 1.011282 |
| C44 | C57 | 1.546668 |
| C44 | C46 | 1.543456 |
| C44 | H45 | 1.090754 |
| C46 | C49 | 1.534043 |
| C46 | H47 | 1.091263 |
| C46 | H48 | 1.090489 |
| C49 | S52 | 1.812976 |
| C49 | H50 | 1.088765 |
| C49 | H51 | 1.085588 |
| S52 | C53 | 1.809214 |
| C53 | H56 | 1.088403 |
| C53 | H55 | 1.088159 |
| C53 | H54 | 1.087864 |
| C57 | N59 | 1.337439 |
| C57 | O58 | 1.227637 |
| N59 | C61 | 1.480358 |
| N59 | H60 | 1.015225 |
| C61 | C77 | 1.546737 |
| C61 | C63 | 1.543317 |
| C61 | H62 | 1.091351 |
| C63 | C66 | 1.521523 |
| C63 | H65 | 1.090942 |
| C63 | H64 | 1.089299 |
| C66 | C75 | 1.411111 |
| C66 | C67 | 1.409403 |
| C67 | C69 | 1.405917 |
| C67 | H68 | 1.080765 |
| C69 | C71 | 1.403848 |
| C69 | H70 | 1.081969 |
| C71 | C73 | 1.405451 |
| C71 | H72 | 1.080947 |
| C73 | C75 | 1.405014 |
| C73 | H74 | 1.081978 |
| C75 | H76 | 1.082121 |
| C77 | N79 | 1.333811 |
| C77 | O78 | 1.237192 |
| N79 | C81 | 1.467982 |
| N79 | H80 | 1.014280 |
| C81 | C83 | 1.549148 |
| C81 | C96 | 1.530773 |
| C81 | H82 | 1.090399 |
| C83 | C89 | 1.550322 |
| C83 | C85 | 1.539920 |
| C83 | H84 | 1.093103 |
| C85 | H86 | 1.090091 |
| C85 | H87 | 1.089604 |
| C85 | H88 | 1.089167 |
| C89 | C92 | 1.534907 |
| C89 | H90 | 1.091521 |
| C89 | H91 | 1.089638 |
| C92 | H94 | 1.089108 |
| C92 | H95 | 1.088205 |
| C92 | H93 | 1.088187 |
| C96 | N98 | 1.329354 |
| C96 | O97 | 1.231882 |
| N98 | C100 | 1.463930 |
| N98 | H99 | 1.012365 |
| C100 | C102 | 1.543087 |
| C100 | C118 | 1.521874 |
| C100 | H101 | 1.090404 |
| C102 | C105 | 1.532954 |
| C102 | H103 | 1.091997 |
| C102 | H104 | 1.091680 |
| C105 | C108 | 1.534073 |
| C105 | H107 | 1.091305 |
| C105 | H106 | 1.082634 |
| C108 | C111 | 1.533884 |
| C108 | H110 | 1.092019 |
| C108 | H109 | 1.091921 |
| C111 | N114 | 1.486982 |
| C111 | H112 | 1.093867 |
| C111 | H113 | 1.092931 |
| N114 | H116 | 1.021572 |
| N114 | H115 | 1.010487 |
| N114 | H117 | 1.007648 |
| C118 | N120 | 1.322932 |
| C118 | O119 | 1.231833 |
| N120 | C122 | 1.455753 |
| N120 | H121 | 1.003069 |
| C122 | C129 | 1.554884 |
| C122 | C124 | 1.545111 |
| C122 | H123 | 1.092349 |
| C124 | C127 | 1.536835 |
| C124 | H126 | 1.093063 |
| C124 | H125 | 1.092033 |
| C127 | O266 | 1.301299 |
| C127 | O128 | 1.256423 |
| C129 | N131 | 1.333664 |
| C129 | O130 | 1.233299 |
| N131 | C133 | 1.475285 |
| N131 | H132 | 1.016746 |
| C133 | C135 | 1.550779 |
| C133 | C148 | 1.545881 |
| C133 | H134 | 1.089445 |
| C135 | C141 | 1.546123 |
| C135 | C137 | 1.541461 |
| C135 | H136 | 1.091448 |
| C137 | H140 | 1.090369 |
| C137 | H139 | 1.090037 |
| C137 | H138 | 1.089780 |
| C141 | C144 | 1.534914 |
| C141 | H142 | 1.090341 |
| C141 | H143 | 1.088923 |
| C144 | H145 | 1.088946 |
| C144 | H147 | 1.088580 |
| C144 | H146 | 1.088385 |
| C148 | N150 | 1.337903 |
| C148 | O149 | 1.227006 |
| N150 | C152 | 1.472128 |
| N150 | H151 | 1.020453 |
| C152 | C154 | 1.550396 |
| C152 | C165 | 1.543905 |
| C152 | H153 | 1.090770 |
| C154 | C157 | 1.499761 |
| C154 | H156 | 1.090816 |
| C154 | H155 | 1.087851 |
| C157 | N158 | 1.402491 |
| C157 | C163 | 1.357025 |
| N158 | C159 | 1.346748 |
| C159 | N161 | 1.342184 |
| C159 | H160 | 1.081121 |
| N161 | C163 | 1.372657 |
| N161 | H162 | 1.025526 |
| C163 | H164 | 1.080146 |
| C165 | N167 | 1.329833 |
| C165 | O166 | 1.235452 |
| N167 | C169 | 1.481889 |
| N167 | H168 | 1.009524 |
| C169 | C171 | 1.552098 |
| C169 | C184 | 1.550812 |
| C169 | H170 | 1.091183 |
| C171 | C177 | 1.550372 |
| C171 | C173 | 1.538241 |
| C171 | H172 | 1.091573 |
| C173 | H176 | 1.090495 |
| C173 | H175 | 1.089631 |
| C173 | H174 | 1.087151 |
| C177 | C180 | 1.533418 |
| C177 | H179 | 1.090506 |
| C177 | H178 | 1.088431 |
| C180 | H181 | 1.090341 |
| C180 | H182 | 1.089625 |
| C180 | H183 | 1.088957 |
| C184 | N186 | 1.340555 |
| C184 | O185 | 1.236303 |
| N186 | C188 | 1.477613 |
| N186 | H187 | 1.013766 |
| C188 | C190 | 1.545091 |
| C188 | C206 | 1.531972 |
| C188 | H189 | 1.089939 |
| C190 | C193 | 1.535412 |
| C190 | H191 | 1.092408 |
| C190 | H192 | 1.091769 |
| C193 | C196 | 1.533365 |
| C193 | H195 | 1.091471 |
| C193 | H194 | 1.090621 |
| C196 | C199 | 1.532243 |
| C196 | H198 | 1.091207 |
| C196 | H197 | 1.091182 |
| C199 | N202 | 1.478650 |
| C199 | H201 | 1.092898 |
| C199 | H200 | 1.092750 |
| N202 | H204 | 1.017542 |
| N202 | H205 | 1.015947 |
| N202 | H203 | 1.014476 |
| C206 | N208 | 1.331475 |
| C206 | O207 | 1.227505 |
| N208 | C210 | 1.470854 |
| N208 | H209 | 1.012899 |
| C210 | C212 | 1.545894 |
| C210 | C226 | 1.541274 |
| C210 | H211 | 1.093062 |
| C212 | C215 | 1.520307 |
| C212 | H213 | 1.090923 |
| C212 | H214 | 1.089648 |
| C215 | C216 | 1.408440 |
| C215 | C224 | 1.407843 |
| C216 | C218 | 1.406184 |
| C216 | H217 | 1.080797 |
| C218 | C220 | 1.406039 |
| C218 | H219 | 1.081427 |
| C220 | C222 | 1.404672 |
| C220 | H221 | 1.079771 |
| C222 | C224 | 1.405902 |
| C222 | H223 | 1.080875 |
| C224 | H225 | 1.078719 |
| C226 | N228 | 1.332886 |
| C226 | O227 | 1.233047 |
| N228 | C230 | 1.470659 |
| N228 | H229 | 1.024266 |
| C230 | C243 | 1.542850 |
| C230 | C232 | 1.541495 |
| C230 | H231 | 1.088894 |
| C232 | C235 | 1.515880 |
| C232 | H234 | 1.090685 |
| C232 | H233 | 1.090177 |
| C235 | N236 | 1.403167 |
| C235 | C241 | 1.363653 |
| N236 | C237 | 1.339042 |
| C237 | N239 | 1.344058 |
| C237 | H238 | 1.082270 |
| N239 | C241 | 1.376395 |
| N239 | H240 | 1.010399 |
| C241 | H242 | 1.079968 |
| C243 | N245 | 1.332494 |
| C243 | O244 | 1.229441 |
| N245 | C247 | 1.468834 |
| N245 | H246 | 1.020662 |
| C247 | C249 | 1.546722 |
| C247 | C257 | 1.530043 |
| C247 | H248 | 1.090419 |
| C249 | C252 | 1.551354 |
| C249 | H251 | 1.091195 |
| C249 | H250 | 1.090776 |
| C252 | C255 | 1.541028 |
| C252 | H253 | 1.092130 |
| C252 | H254 | 1.092024 |
| C255 | O264 | 1.301300 |
| C255 | O256 | 1.252061 |
| C257 | O262 | 1.430000 |
| C257 | O258 | 1.258400 |
| O262 | H263 | 0.960000 |
| O264 | H265 | 0.960000 |
| O266 | H267 | 0.960001 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6748.45773431 | Eh |
| Nuclear Repulsion | 29655.62593204 | Eh |
| Electronic Energy | -36404.08366635 | Eh |
| One Electron Energy | -68208.63686126 | Eh |
| Two Electron Energy | 31804.55319491 | Eh |
| Potential Energy | -13470.34098646 | Eh |
| Kinetic Energy | 6721.88325215 | Eh |
| Virial Ratio | 2.00395343 | |
| Dispersion correction | -0.499633421 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 3 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.28030 | -16.59323 | -15.31293 |
| y | 87.35896 | -55.27240 | 32.08655 |
| z | -12.86302 | 12.92085 | 0.05784 |
| μ [Debye] | 90.36927 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6748.45773431 | Eh |
| Final Single Point Energy | -6748.95736773 | |
| Nuclear Repulsion | 29655.62593204 | Eh |
| Dispersion correction | -0.499633421 | Eh |
Report data
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