GENERAL INFO
| Title: | /Camphor-based/LOYMOB Cu-i_LOYMOB |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330690 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C174H190Cl10CuN44O10 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D4 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | N29 | 2.031344 |
| Cu1 | N4 | 2.016902 |
| Cu1 | N3 | 2.047422 |
| Cu1 | C2 | 1.938786 |
| C2 | N15 | 1.166938 |
| N3 | C9 | 1.356323 |
| N3 | C5 | 1.333682 |
| N4 | C10 | 1.334159 |
| N4 | C14 | 1.332962 |
| C5 | H16 | 1.079938 |
| C5 | C6 | 1.382330 |
| C6 | C7 | 1.386132 |
| C6 | H17 | 1.079680 |
| C7 | C8 | 1.382915 |
| C7 | H18 | 1.080520 |
| C8 | H19 | 1.079265 |
| C8 | C9 | 1.387408 |
| C9 | C10 | 1.465810 |
| C10 | C11 | 1.388406 |
| C11 | C12 | 1.387780 |
| C11 | H20 | 1.079204 |
| C12 | C13 | 1.385984 |
| C12 | H22 | 1.080284 |
| C13 | H21 | 1.078958 |
| C13 | C14 | 1.389520 |
| C14 | C30 | 1.465841 |
| C23 | C24 | 1.385192 |
| C23 | H26 | 1.080472 |
| C23 | C28 | 1.383270 |
| C24 | C25 | 1.382477 |
| C24 | H27 | 1.079690 |
| C25 | H32 | 1.079840 |
| C25 | N29 | 1.332205 |
| C28 | H31 | 1.078898 |
| C28 | C30 | 1.387145 |
| N29 | C30 | 1.355578 |
| H33 | C34 | 1.086230 |
| C34 | C36 | 1.468570 |
| C34 | H35 | 1.086332 |
| C34 | H37 | 1.098573 |
| C36 | H38 | 1.080085 |
| C36 | C40 | 1.406938 |
| H39 | C41 | 1.078720 |
| C40 | C41 | 1.414335 |
| C40 | C43 | 1.413745 |
| C41 | C44 | 1.374401 |
| H42 | C43 | 1.080899 |
| C43 | C46 | 1.376226 |
| C44 | C47 | 1.395204 |
| C44 | H45 | 1.080842 |
| C46 | C47 | 1.391399 |
| C46 | H48 | 1.080581 |
| C47 | H49 | 1.081266 |
| Cl50 | C70 | 1.712738 |
| O51 | C57 | 1.204943 |
| N52 | C66 | 1.311988 |
| N52 | N53 | 1.335846 |
| N53 | C67 | 1.315051 |
| N54 | C66 | 1.360159 |
| N54 | N55 | 1.321811 |
| N54 | C67 | 1.386965 |
| N55 | C70 | 1.296771 |
| C56 | C61 | 1.550607 |
| C56 | C57 | 1.512152 |
| C56 | C63 | 1.514222 |
| C56 | C62 | 1.548753 |
| C57 | C58 | 1.531510 |
| C58 | C66 | 1.476278 |
| C58 | H71 | 1.094299 |
| C58 | C59 | 1.540570 |
| C59 | H72 | 1.088197 |
| C59 | C60 | 1.530552 |
| C59 | C62 | 1.545700 |
| C60 | H76 | 1.087839 |
| C60 | C61 | 1.537339 |
| C60 | H75 | 1.087664 |
| C61 | H78 | 1.089420 |
| C61 | H77 | 1.089070 |
| C62 | C65 | 1.526669 |
| C62 | C64 | 1.532190 |
| C63 | H80 | 1.087210 |
| C63 | H79 | 1.087990 |
| C63 | H81 | 1.087396 |
| C64 | H82 | 1.087227 |
| C64 | H84 | 1.087318 |
| C64 | H83 | 1.087913 |
| C65 | H86 | 1.087082 |
| C65 | H85 | 1.082281 |
| C65 | H87 | 1.087495 |
| C67 | C68 | 1.407599 |
| C68 | C69 | 1.362209 |
| C68 | H73 | 1.077031 |
| C69 | H74 | 1.076341 |
| C69 | C70 | 1.422790 |
| Cl88 | C108 | 1.716859 |
| O89 | C95 | 1.205555 |
| N90 | N91 | 1.332939 |
| N90 | C104 | 1.313098 |
| N91 | C105 | 1.314771 |
| N92 | C105 | 1.391228 |
| N92 | C104 | 1.363145 |
| N92 | N93 | 1.325811 |
| N93 | C108 | 1.297729 |
| C94 | C99 | 1.551559 |
| C94 | C100 | 1.549020 |
| C94 | C95 | 1.506935 |
| C94 | C101 | 1.513832 |
| C95 | C96 | 1.532400 |
| C96 | H109 | 1.094143 |
| C96 | C97 | 1.540928 |
| C96 | C104 | 1.477299 |
| C97 | H110 | 1.088641 |
| C97 | C98 | 1.531188 |
| C97 | C100 | 1.546129 |
| C98 | C99 | 1.537804 |
| C98 | H113 | 1.087214 |
| C98 | H114 | 1.088077 |
| C99 | H116 | 1.088530 |
| C99 | H115 | 1.088144 |
| C100 | C102 | 1.531923 |
| C100 | C103 | 1.527019 |
| C101 | H118 | 1.086965 |
| C101 | H119 | 1.086862 |
| C101 | H117 | 1.087654 |
| C102 | H120 | 1.086760 |
| C102 | H121 | 1.088257 |
| C102 | H122 | 1.087313 |
| C103 | H125 | 1.088128 |
| C103 | H124 | 1.087351 |
| C103 | H123 | 1.083290 |
| C105 | C106 | 1.409168 |
| C106 | H111 | 1.076714 |
| C106 | C107 | 1.362723 |
| C107 | C108 | 1.424339 |
| C107 | H112 | 1.076025 |
| Cl126 | C146 | 1.713822 |
| O127 | C133 | 1.210290 |
| N128 | C142 | 1.313150 |
| N128 | N129 | 1.334037 |
| N129 | C143 | 1.314517 |
| N130 | C143 | 1.386052 |
| N130 | N131 | 1.320064 |
| N130 | C142 | 1.358861 |
| N131 | C146 | 1.295742 |
| C132 | C133 | 1.506598 |
| C132 | C137 | 1.551774 |
| C132 | C139 | 1.514574 |
| C132 | C138 | 1.548201 |
| C133 | C134 | 1.528370 |
| C134 | C135 | 1.540250 |
| C134 | H147 | 1.094859 |
| C134 | C142 | 1.478726 |
| C135 | H148 | 1.087595 |
| C135 | C138 | 1.544550 |
| C135 | C136 | 1.530507 |
| C136 | H152 | 1.086435 |
| C136 | H151 | 1.085200 |
| C136 | C137 | 1.536874 |
| C137 | H154 | 1.089779 |
| C137 | H153 | 1.088223 |
| C138 | C141 | 1.525920 |
| C138 | C140 | 1.532102 |
| C139 | H155 | 1.087892 |
| C139 | H157 | 1.086598 |
| C139 | H156 | 1.087628 |
| C140 | H159 | 1.087645 |
| C140 | H160 | 1.087728 |
| C140 | H158 | 1.087519 |
| C141 | H163 | 1.087894 |
| C141 | H162 | 1.087403 |
| C141 | H161 | 1.082609 |
| C143 | C144 | 1.406508 |
| C144 | C145 | 1.361494 |
| C144 | H149 | 1.076199 |
| C145 | C146 | 1.418164 |
| C145 | H150 | 1.076840 |
| Cl164 | C184 | 1.717581 |
| O165 | C171 | 1.209930 |
| N166 | C180 | 1.313077 |
| N166 | N167 | 1.331543 |
| N167 | C181 | 1.312967 |
| N168 | C181 | 1.389607 |
| N168 | C180 | 1.361140 |
| N168 | N169 | 1.323594 |
| N169 | C184 | 1.297409 |
| C170 | C175 | 1.554705 |
| C170 | C171 | 1.501886 |
| C170 | C177 | 1.513883 |
| C170 | C176 | 1.548016 |
| C171 | C172 | 1.531156 |
| C172 | C173 | 1.542244 |
| C172 | C180 | 1.479496 |
| C172 | H185 | 1.094462 |
| C173 | C174 | 1.528264 |
| C173 | C176 | 1.545697 |
| C173 | H186 | 1.088284 |
| C174 | H189 | 1.085538 |
| C174 | C175 | 1.536671 |
| C174 | H190 | 1.086758 |
| C175 | H192 | 1.089224 |
| C175 | H191 | 1.088471 |
| C176 | C178 | 1.531369 |
| C176 | C179 | 1.527064 |
| C177 | H195 | 1.086100 |
| C177 | H193 | 1.087707 |
| C177 | H194 | 1.087895 |
| C178 | H196 | 1.087492 |
| C178 | H197 | 1.088178 |
| C178 | H198 | 1.087815 |
| C179 | H200 | 1.087347 |
| C179 | H199 | 1.083298 |
| C179 | H201 | 1.087842 |
| C181 | C182 | 1.406832 |
| C182 | H187 | 1.076090 |
| C182 | C183 | 1.362309 |
| C183 | H188 | 1.076292 |
| C183 | C184 | 1.420714 |
| Cl202 | C222 | 1.706201 |
| O203 | C209 | 1.205297 |
| N204 | N205 | 1.335651 |
| N204 | C218 | 1.311558 |
| N205 | C219 | 1.314886 |
| N206 | C218 | 1.362607 |
| N206 | C219 | 1.387416 |
| N206 | N207 | 1.323632 |
| N207 | C222 | 1.296073 |
| C208 | C215 | 1.514540 |
| C208 | C214 | 1.547442 |
| C208 | C213 | 1.552353 |
| C208 | C209 | 1.509096 |
| C209 | C210 | 1.537561 |
| C210 | C211 | 1.533234 |
| C210 | C218 | 1.478620 |
| C210 | H223 | 1.094556 |
| C211 | C214 | 1.547856 |
| C211 | C212 | 1.532030 |
| C211 | H224 | 1.087260 |
| C212 | C213 | 1.538144 |
| C212 | H228 | 1.087493 |
| C212 | H227 | 1.086526 |
| C213 | H229 | 1.088742 |
| C213 | H230 | 1.089686 |
| C214 | C217 | 1.527022 |
| C214 | C216 | 1.532141 |
| C215 | H231 | 1.087936 |
| C215 | H233 | 1.086944 |
| C215 | H232 | 1.087489 |
| C216 | H234 | 1.087123 |
| C216 | H235 | 1.087869 |
| C216 | H236 | 1.087605 |
| C217 | H237 | 1.082981 |
| C217 | H238 | 1.087466 |
| C217 | H239 | 1.087392 |
| C219 | C220 | 1.410499 |
| C220 | H225 | 1.076718 |
| C220 | C221 | 1.361985 |
| C221 | H226 | 1.078672 |
| C221 | C222 | 1.422841 |
| Cl240 | C260 | 1.715867 |
| O241 | C247 | 1.207713 |
| N242 | N243 | 1.334563 |
| N242 | C256 | 1.310807 |
| N243 | C257 | 1.313818 |
| N244 | N245 | 1.324181 |
| N244 | C257 | 1.387111 |
| N244 | C256 | 1.361885 |
| N245 | C260 | 1.297687 |
| C246 | C247 | 1.508185 |
| C246 | C252 | 1.547671 |
| C246 | C253 | 1.513397 |
| C246 | C251 | 1.553114 |
| C247 | C248 | 1.527849 |
| C248 | H261 | 1.093518 |
| C248 | C249 | 1.545474 |
| C248 | C256 | 1.475082 |
| C249 | H262 | 1.087378 |
| C249 | C250 | 1.530398 |
| C249 | C252 | 1.544290 |
| C250 | C251 | 1.537363 |
| C250 | H265 | 1.086912 |
| C250 | H266 | 1.087488 |
| C251 | H267 | 1.088807 |
| C251 | H268 | 1.090048 |
| C252 | C254 | 1.531358 |
| C252 | C255 | 1.526824 |
| C253 | H271 | 1.086946 |
| C253 | H270 | 1.086836 |
| C253 | H269 | 1.086692 |
| C254 | H273 | 1.087645 |
| C254 | H274 | 1.087761 |
| C254 | H272 | 1.087142 |
| C255 | H275 | 1.083238 |
| C255 | H277 | 1.087625 |
| C255 | H276 | 1.087522 |
| C257 | C258 | 1.406884 |
| C258 | H263 | 1.076250 |
| C258 | C259 | 1.361483 |
| C259 | H264 | 1.076351 |
| C259 | C260 | 1.419019 |
| Cl278 | C298 | 1.713301 |
| O279 | C285 | 1.204188 |
| N280 | N281 | 1.334618 |
| N280 | C294 | 1.312987 |
| N281 | C295 | 1.315197 |
| N282 | N283 | 1.325844 |
| N282 | C294 | 1.362747 |
| N282 | C295 | 1.389982 |
| N283 | C298 | 1.298128 |
| C284 | C289 | 1.551421 |
| C284 | C290 | 1.547402 |
| C284 | C285 | 1.510898 |
| C284 | C291 | 1.514404 |
| C285 | C286 | 1.533801 |
| C286 | H299 | 1.094322 |
| C286 | C287 | 1.540967 |
| C286 | C294 | 1.477331 |
| C287 | C288 | 1.530922 |
| C287 | C290 | 1.545985 |
| C287 | H300 | 1.088531 |
| C288 | H303 | 1.087365 |
| C288 | C289 | 1.537778 |
| C288 | H304 | 1.088397 |
| C289 | H306 | 1.088874 |
| C289 | H305 | 1.088618 |
| C290 | C293 | 1.527004 |
| C290 | C292 | 1.531919 |
| C291 | H308 | 1.087295 |
| C291 | H309 | 1.086710 |
| C291 | H307 | 1.087554 |
| C292 | H311 | 1.087889 |
| C292 | H310 | 1.087013 |
| C292 | H312 | 1.087421 |
| C293 | H314 | 1.087185 |
| C293 | H315 | 1.087954 |
| C293 | H313 | 1.083402 |
| C295 | C296 | 1.409765 |
| C296 | C297 | 1.362707 |
| C296 | H301 | 1.078109 |
| C297 | C298 | 1.422983 |
| C297 | H302 | 1.076058 |
| Cl316 | C336 | 1.709535 |
| O317 | C323 | 1.205675 |
| N318 | N319 | 1.335895 |
| N318 | C332 | 1.312404 |
| N319 | C333 | 1.315500 |
| N320 | N321 | 1.322684 |
| N320 | C333 | 1.385893 |
| N320 | C332 | 1.361680 |
| N321 | C336 | 1.296071 |
| C322 | C323 | 1.509568 |
| C322 | C327 | 1.552147 |
| C322 | C329 | 1.514467 |
| C322 | C328 | 1.547807 |
| C323 | C324 | 1.536088 |
| C324 | C325 | 1.535530 |
| C324 | C332 | 1.478617 |
| C324 | H337 | 1.094629 |
| C325 | C328 | 1.547179 |
| C325 | H338 | 1.087683 |
| C325 | C326 | 1.531765 |
| C326 | C327 | 1.538487 |
| C326 | H341 | 1.087165 |
| C326 | H342 | 1.087613 |
| C327 | H343 | 1.088786 |
| C327 | H344 | 1.090266 |
| C328 | C330 | 1.532103 |
| C328 | C331 | 1.527409 |
| C329 | H346 | 1.087409 |
| C329 | H347 | 1.086902 |
| C329 | H345 | 1.088004 |
| C330 | H349 | 1.087943 |
| C330 | H348 | 1.087081 |
| C330 | H350 | 1.087533 |
| C331 | H352 | 1.087296 |
| C331 | H353 | 1.087609 |
| C331 | H351 | 1.082996 |
| C333 | C334 | 1.409127 |
| C334 | H339 | 1.077493 |
| C334 | C335 | 1.361229 |
| C335 | H340 | 1.076677 |
| C335 | C336 | 1.422576 |
| Cl354 | C374 | 1.712342 |
| O355 | C361 | 1.205867 |
| N356 | N357 | 1.334162 |
| N356 | C370 | 1.311793 |
| N357 | C371 | 1.313369 |
| N358 | C371 | 1.391415 |
| N358 | C370 | 1.363874 |
| N358 | N359 | 1.325251 |
| N359 | C374 | 1.296563 |
| C360 | C367 | 1.514666 |
| C360 | C365 | 1.552926 |
| C360 | C361 | 1.506274 |
| C360 | C366 | 1.548478 |
| C361 | C362 | 1.537790 |
| C362 | C363 | 1.534870 |
| C362 | C370 | 1.478993 |
| C362 | H375 | 1.095647 |
| C363 | C366 | 1.548067 |
| C363 | H376 | 1.087675 |
| C363 | C364 | 1.533700 |
| C364 | H380 | 1.087593 |
| C364 | H379 | 1.086788 |
| C364 | C365 | 1.538056 |
| C365 | H382 | 1.090869 |
| C365 | H381 | 1.088827 |
| C366 | C368 | 1.532809 |
| C366 | C369 | 1.526557 |
| C367 | H383 | 1.088038 |
| C367 | H384 | 1.087414 |
| C367 | H385 | 1.086857 |
| C368 | H388 | 1.087373 |
| C368 | H387 | 1.087276 |
| C368 | H386 | 1.087289 |
| C369 | H390 | 1.087391 |
| C369 | H391 | 1.086752 |
| C369 | H389 | 1.083049 |
| C371 | C372 | 1.409255 |
| C372 | H377 | 1.076485 |
| C372 | C373 | 1.361911 |
| C373 | C374 | 1.423448 |
| C373 | H378 | 1.076249 |
| Cl392 | C412 | 1.715510 |
| O393 | C399 | 1.205132 |
| N394 | N395 | 1.333172 |
| N394 | C408 | 1.313076 |
| N395 | C409 | 1.315370 |
| N396 | N397 | 1.325580 |
| N396 | C408 | 1.363148 |
| N396 | C409 | 1.390000 |
| N397 | C412 | 1.298250 |
| C398 | C405 | 1.513996 |
| C398 | C404 | 1.547443 |
| C398 | C403 | 1.552081 |
| C398 | C399 | 1.509498 |
| C399 | C400 | 1.536634 |
| C400 | H413 | 1.094395 |
| C400 | C401 | 1.535027 |
| C400 | C408 | 1.478626 |
| C401 | C402 | 1.531702 |
| C401 | C404 | 1.546609 |
| C401 | H414 | 1.087665 |
| C402 | H417 | 1.086995 |
| C402 | C403 | 1.538449 |
| C402 | H418 | 1.087966 |
| C403 | H419 | 1.088732 |
| C403 | H420 | 1.089661 |
| C404 | C407 | 1.527042 |
| C404 | C406 | 1.532400 |
| C405 | H421 | 1.087909 |
| C405 | H422 | 1.087613 |
| C405 | H423 | 1.086952 |
| C406 | H425 | 1.088097 |
| C406 | H426 | 1.087648 |
| C406 | H424 | 1.087030 |
| C407 | H428 | 1.087392 |
| C407 | H427 | 1.083181 |
| C407 | H429 | 1.087816 |
| C409 | C410 | 1.409153 |
| C410 | H415 | 1.077857 |
| C410 | C411 | 1.362796 |
| C411 | C412 | 1.421763 |
| C411 | H416 | 1.074949 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16155.16974635 | Eh |
| Nuclear Repulsion | 98384.61768752 | Eh |
| Electronic Energy | -114539.78743387 | Eh |
| One Electron Energy | -218488.59489879 | Eh |
| Two Electron Energy | 103948.80746491 | Eh |
| Potential Energy | -32262.61278364 | Eh |
| Kinetic Energy | 16107.44303729 | Eh |
| Virial Ratio | 2.00296302 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -68.57238 | 62.80284 | -5.76954 |
| y | -123.96785 | 124.48681 | 0.51896 |
| z | 111.75724 | -112.09750 | -0.34026 |
| μ [Debye] | 14.74958 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -16155.16974635 | Eh |
| Final Single Point Energy | -16156.55797751 | |
| Nuclear Repulsion | 98384.61768752 | Eh |
Report data
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