GENERAL INFO
| Title: | /Camphor-based/LOYMOB Cu_LOYMOB |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330691 |
| 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 | C2 | 1.938787 |
| Cu1 | N3 | 2.047421 |
| Cu1 | N4 | 2.016890 |
| Cu1 | N29 | 2.031341 |
| C2 | N15 | 1.166936 |
| N3 | C5 | 1.333839 |
| N3 | C9 | 1.356325 |
| N4 | C10 | 1.334156 |
| N4 | C14 | 1.332962 |
| C5 | C6 | 1.382176 |
| C5 | H16 | 1.079925 |
| C6 | C7 | 1.386139 |
| C6 | H17 | 1.079686 |
| C7 | H18 | 1.080497 |
| C7 | C8 | 1.383188 |
| C8 | H19 | 1.079289 |
| C8 | C9 | 1.387123 |
| C9 | C10 | 1.465844 |
| C10 | C11 | 1.388254 |
| C11 | H20 | 1.079125 |
| C11 | C12 | 1.387929 |
| C12 | H22 | 1.080280 |
| C12 | C13 | 1.385993 |
| C13 | H21 | 1.078955 |
| C13 | C14 | 1.389515 |
| C14 | C30 | 1.465842 |
| C23 | H26 | 1.080472 |
| C23 | C24 | 1.385194 |
| C23 | C28 | 1.383275 |
| C24 | C25 | 1.382480 |
| C24 | H27 | 1.079690 |
| C25 | H32 | 1.079839 |
| C25 | N29 | 1.332201 |
| C28 | H31 | 1.078898 |
| C28 | C30 | 1.387139 |
| N29 | C30 | 1.355575 |
| H33 | C34 | 1.086251 |
| C34 | C36 | 1.468563 |
| C34 | H37 | 1.098811 |
| C34 | H35 | 1.086132 |
| C36 | H38 | 1.080089 |
| C36 | C40 | 1.406937 |
| H39 | C41 | 1.078722 |
| C40 | C41 | 1.414320 |
| C40 | C43 | 1.413745 |
| C41 | C44 | 1.374413 |
| H42 | C43 | 1.080893 |
| C43 | C46 | 1.376226 |
| C44 | H45 | 1.080840 |
| C44 | C47 | 1.395206 |
| C46 | C47 | 1.391399 |
| C46 | H48 | 1.080578 |
| C47 | H49 | 1.081266 |
| Cl50 | C70 | 1.713770 |
| O51 | C57 | 1.206262 |
| N52 | C66 | 1.311818 |
| N52 | N53 | 1.335626 |
| N53 | C67 | 1.315796 |
| N54 | N55 | 1.325110 |
| N54 | C67 | 1.389010 |
| N54 | C66 | 1.362443 |
| N55 | C70 | 1.296576 |
| C56 | C63 | 1.514314 |
| C56 | C62 | 1.547223 |
| C56 | C61 | 1.552885 |
| C56 | C57 | 1.509034 |
| C57 | C58 | 1.525715 |
| C58 | H71 | 1.094683 |
| C58 | C66 | 1.477170 |
| C58 | C59 | 1.543700 |
| C59 | H72 | 1.088492 |
| C59 | C60 | 1.532385 |
| C59 | C62 | 1.544311 |
| C60 | H75 | 1.088331 |
| C60 | H76 | 1.088325 |
| C60 | C61 | 1.538185 |
| C61 | H77 | 1.088440 |
| C61 | H78 | 1.089259 |
| C62 | C65 | 1.527342 |
| C62 | C64 | 1.530674 |
| C63 | H81 | 1.086796 |
| C63 | H80 | 1.087291 |
| C63 | H79 | 1.087586 |
| C64 | H83 | 1.088217 |
| C64 | H84 | 1.087572 |
| C64 | H82 | 1.086343 |
| C65 | H86 | 1.087332 |
| C65 | H85 | 1.083329 |
| C65 | H87 | 1.087974 |
| C67 | C68 | 1.410122 |
| C68 | H73 | 1.076561 |
| C68 | C69 | 1.362325 |
| C69 | C70 | 1.422954 |
| C69 | H74 | 1.077321 |
| Cl88 | C108 | 1.710804 |
| O89 | C95 | 1.205516 |
| N90 | C104 | 1.312164 |
| N90 | N91 | 1.338615 |
| N91 | C105 | 1.314045 |
| N92 | C104 | 1.362038 |
| N92 | N93 | 1.324804 |
| N92 | C105 | 1.384311 |
| N93 | C108 | 1.298096 |
| C94 | C95 | 1.509482 |
| C94 | C100 | 1.546849 |
| C94 | C99 | 1.551488 |
| C94 | C101 | 1.514018 |
| C95 | C96 | 1.533230 |
| C96 | C104 | 1.477312 |
| C96 | H109 | 1.093999 |
| C96 | C97 | 1.539130 |
| C97 | C98 | 1.532374 |
| C97 | H110 | 1.088126 |
| C97 | C100 | 1.546256 |
| C98 | H114 | 1.087916 |
| C98 | H113 | 1.087328 |
| C98 | C99 | 1.538118 |
| C99 | H115 | 1.088627 |
| C99 | H116 | 1.089431 |
| C100 | C102 | 1.531762 |
| C100 | C103 | 1.527375 |
| C101 | H117 | 1.087611 |
| C101 | H118 | 1.087338 |
| C101 | H119 | 1.086426 |
| C102 | H122 | 1.087342 |
| C102 | H121 | 1.087986 |
| C102 | H120 | 1.087222 |
| C103 | H125 | 1.087817 |
| C103 | H123 | 1.083207 |
| C103 | H124 | 1.087237 |
| C105 | C106 | 1.408932 |
| C106 | C107 | 1.361137 |
| C106 | H111 | 1.077447 |
| C107 | C108 | 1.422734 |
| C107 | H112 | 1.075959 |
| Cl126 | C146 | 1.717119 |
| O127 | C133 | 1.207127 |
| N128 | C142 | 1.313154 |
| N128 | N129 | 1.334987 |
| N129 | C143 | 1.315568 |
| N130 | C142 | 1.362214 |
| N130 | C143 | 1.388633 |
| N130 | N131 | 1.325443 |
| N131 | C146 | 1.298476 |
| C132 | C137 | 1.551064 |
| C132 | C133 | 1.508918 |
| C132 | C138 | 1.547417 |
| C132 | C139 | 1.513583 |
| C133 | C134 | 1.528745 |
| C134 | H147 | 1.093930 |
| C134 | C135 | 1.544113 |
| C134 | C142 | 1.477908 |
| C135 | C136 | 1.531845 |
| C135 | H148 | 1.088506 |
| C135 | C138 | 1.544889 |
| C136 | C137 | 1.538187 |
| C136 | H152 | 1.088318 |
| C136 | H151 | 1.088557 |
| C137 | H154 | 1.089736 |
| C137 | H153 | 1.088702 |
| C138 | C140 | 1.532179 |
| C138 | C141 | 1.526811 |
| C139 | H156 | 1.087530 |
| C139 | H155 | 1.087918 |
| C139 | H157 | 1.086675 |
| C140 | H158 | 1.086395 |
| C140 | H159 | 1.087569 |
| C140 | H160 | 1.086987 |
| C141 | H161 | 1.083600 |
| C141 | H163 | 1.087945 |
| C141 | H162 | 1.087248 |
| C143 | C144 | 1.408257 |
| C144 | H149 | 1.076644 |
| C144 | C145 | 1.362120 |
| C145 | H150 | 1.075823 |
| C145 | C146 | 1.422750 |
| Cl164 | C184 | 1.707692 |
| O165 | C171 | 1.203867 |
| N166 | N167 | 1.333857 |
| N166 | C180 | 1.312767 |
| N167 | C181 | 1.315003 |
| N168 | N169 | 1.324023 |
| N168 | C180 | 1.361689 |
| N168 | C181 | 1.388142 |
| N169 | C184 | 1.296661 |
| C170 | C176 | 1.547092 |
| C170 | C177 | 1.514143 |
| C170 | C171 | 1.509461 |
| C170 | C175 | 1.551734 |
| C171 | C172 | 1.532817 |
| C172 | C173 | 1.543169 |
| C172 | H185 | 1.093444 |
| C172 | C180 | 1.476061 |
| C173 | H186 | 1.088937 |
| C173 | C176 | 1.545637 |
| C173 | C174 | 1.529159 |
| C174 | H190 | 1.087703 |
| C174 | C175 | 1.536385 |
| C174 | H189 | 1.088172 |
| C175 | H192 | 1.089158 |
| C175 | H191 | 1.088092 |
| C176 | C179 | 1.527074 |
| C176 | C178 | 1.531531 |
| C177 | H193 | 1.087134 |
| C177 | H194 | 1.087251 |
| C177 | H195 | 1.086520 |
| C178 | H198 | 1.087393 |
| C178 | H197 | 1.088128 |
| C178 | H196 | 1.086873 |
| C179 | H201 | 1.088040 |
| C179 | H199 | 1.083974 |
| C179 | H200 | 1.087127 |
| C181 | C182 | 1.408288 |
| C182 | H187 | 1.076611 |
| C182 | C183 | 1.361273 |
| C183 | H188 | 1.076114 |
| C183 | C184 | 1.423469 |
| Cl202 | C222 | 1.711803 |
| O203 | C209 | 1.205590 |
| N204 | N205 | 1.332016 |
| N204 | C218 | 1.312881 |
| N205 | C219 | 1.315806 |
| N206 | C219 | 1.388282 |
| N206 | C218 | 1.361470 |
| N206 | N207 | 1.323671 |
| N207 | C222 | 1.296450 |
| C208 | C213 | 1.555100 |
| C208 | C215 | 1.513909 |
| C208 | C209 | 1.506002 |
| C208 | C214 | 1.545704 |
| C209 | C210 | 1.535208 |
| C210 | H223 | 1.094346 |
| C210 | C218 | 1.480730 |
| C210 | C211 | 1.539963 |
| C211 | C212 | 1.527242 |
| C211 | C214 | 1.546265 |
| C211 | H224 | 1.089380 |
| C212 | H227 | 1.085492 |
| C212 | C213 | 1.536096 |
| C212 | H228 | 1.087347 |
| C213 | H230 | 1.090465 |
| C213 | H229 | 1.089331 |
| C214 | C216 | 1.530844 |
| C214 | C217 | 1.527365 |
| C215 | H232 | 1.087576 |
| C215 | H231 | 1.087117 |
| C215 | H233 | 1.087057 |
| C216 | H235 | 1.088069 |
| C216 | H236 | 1.087829 |
| C216 | H234 | 1.086933 |
| C217 | H237 | 1.084019 |
| C217 | H238 | 1.088157 |
| C217 | H239 | 1.088209 |
| C219 | C220 | 1.407367 |
| C220 | C221 | 1.362111 |
| C220 | H225 | 1.076589 |
| C221 | C222 | 1.421090 |
| C221 | H226 | 1.076268 |
| Cl240 | C260 | 1.714791 |
| O241 | C247 | 1.203300 |
| N242 | N243 | 1.334815 |
| N242 | C256 | 1.313176 |
| N243 | C257 | 1.313726 |
| N244 | C257 | 1.390403 |
| N244 | C256 | 1.363728 |
| N244 | N245 | 1.326516 |
| N245 | C260 | 1.297936 |
| C246 | C252 | 1.547629 |
| C246 | C247 | 1.506555 |
| C246 | C253 | 1.512781 |
| C246 | C251 | 1.549135 |
| C247 | C248 | 1.537449 |
| C248 | H261 | 1.093646 |
| C248 | C249 | 1.541982 |
| C248 | C256 | 1.474837 |
| C249 | C252 | 1.546696 |
| C249 | C250 | 1.531703 |
| C249 | H262 | 1.089188 |
| C250 | H265 | 1.088103 |
| C250 | H266 | 1.088654 |
| C250 | C251 | 1.538154 |
| C251 | H267 | 1.088180 |
| C251 | H268 | 1.090374 |
| C252 | C255 | 1.526438 |
| C252 | C254 | 1.529248 |
| C253 | H271 | 1.085765 |
| C253 | H269 | 1.085947 |
| C253 | H270 | 1.086216 |
| C254 | H274 | 1.088569 |
| C254 | H272 | 1.085949 |
| C254 | H273 | 1.088707 |
| C255 | H276 | 1.087051 |
| C255 | H275 | 1.083088 |
| C255 | H277 | 1.088247 |
| C257 | C258 | 1.408673 |
| C258 | H263 | 1.076641 |
| C258 | C259 | 1.362096 |
| C259 | C260 | 1.424877 |
| C259 | H264 | 1.076090 |
| Cl278 | C298 | 1.711850 |
| O279 | C285 | 1.205078 |
| N280 | C294 | 1.314085 |
| N280 | N281 | 1.332786 |
| N281 | C295 | 1.312982 |
| N282 | C294 | 1.363425 |
| N282 | C295 | 1.391880 |
| N282 | N283 | 1.325308 |
| N283 | C298 | 1.296967 |
| C284 | C291 | 1.513538 |
| C284 | C290 | 1.546156 |
| C284 | C289 | 1.552059 |
| C284 | C285 | 1.504646 |
| C285 | C286 | 1.537749 |
| C286 | H299 | 1.094552 |
| C286 | C294 | 1.477340 |
| C286 | C287 | 1.539164 |
| C287 | H300 | 1.088586 |
| C287 | C288 | 1.530758 |
| C287 | C290 | 1.545715 |
| C288 | H304 | 1.087752 |
| C288 | C289 | 1.537059 |
| C288 | H303 | 1.087243 |
| C289 | H305 | 1.087695 |
| C289 | H306 | 1.089640 |
| C290 | C292 | 1.532270 |
| C290 | C293 | 1.526791 |
| C291 | H308 | 1.087491 |
| C291 | H309 | 1.086243 |
| C291 | H307 | 1.086920 |
| C292 | H311 | 1.088373 |
| C292 | H312 | 1.087473 |
| C292 | H310 | 1.087032 |
| C293 | H314 | 1.087398 |
| C293 | H315 | 1.088073 |
| C293 | H313 | 1.083609 |
| C295 | C296 | 1.407497 |
| C296 | C297 | 1.362655 |
| C296 | H301 | 1.075675 |
| C297 | C298 | 1.420891 |
| C297 | H302 | 1.075463 |
| Cl316 | C336 | 1.713537 |
| O317 | C323 | 1.205956 |
| N318 | N319 | 1.331678 |
| N318 | C332 | 1.313088 |
| N319 | C333 | 1.314637 |
| N320 | N321 | 1.326105 |
| N320 | C332 | 1.362735 |
| N320 | C333 | 1.391531 |
| N321 | C336 | 1.297564 |
| C322 | C323 | 1.506983 |
| C322 | C328 | 1.549048 |
| C322 | C327 | 1.552304 |
| C322 | C329 | 1.514221 |
| C323 | C324 | 1.537451 |
| C324 | C332 | 1.477672 |
| C324 | H337 | 1.094020 |
| C324 | C325 | 1.536320 |
| C325 | H338 | 1.087613 |
| C325 | C328 | 1.547925 |
| C325 | C326 | 1.532089 |
| C326 | H341 | 1.085872 |
| C326 | H342 | 1.087537 |
| C326 | C327 | 1.537762 |
| C327 | H343 | 1.088556 |
| C327 | H344 | 1.090252 |
| C328 | C331 | 1.526572 |
| C328 | C330 | 1.529718 |
| C329 | H346 | 1.086990 |
| C329 | H345 | 1.088293 |
| C329 | H347 | 1.086362 |
| C330 | H349 | 1.088092 |
| C330 | H350 | 1.087716 |
| C330 | H348 | 1.086958 |
| C331 | H353 | 1.087166 |
| C331 | H351 | 1.082539 |
| C331 | H352 | 1.087331 |
| C333 | C334 | 1.408345 |
| C334 | H339 | 1.076661 |
| C334 | C335 | 1.363032 |
| C335 | H340 | 1.075717 |
| C335 | C336 | 1.422907 |
| Cl354 | C374 | 1.716467 |
| O355 | C361 | 1.204491 |
| N356 | N357 | 1.333492 |
| N356 | C370 | 1.313085 |
| N357 | C371 | 1.314176 |
| N358 | N359 | 1.324801 |
| N358 | C370 | 1.363008 |
| N358 | C371 | 1.390024 |
| N359 | C374 | 1.297495 |
| C360 | C365 | 1.551012 |
| C360 | C366 | 1.547772 |
| C360 | C367 | 1.514422 |
| C360 | C361 | 1.510141 |
| C361 | C362 | 1.535647 |
| C362 | C370 | 1.476786 |
| C362 | H375 | 1.094709 |
| C362 | C363 | 1.537523 |
| C363 | H376 | 1.088659 |
| C363 | C366 | 1.546173 |
| C363 | C364 | 1.531874 |
| C364 | H379 | 1.087421 |
| C364 | C365 | 1.538251 |
| C364 | H380 | 1.087743 |
| C365 | H381 | 1.088369 |
| C365 | H382 | 1.088644 |
| C366 | C369 | 1.527215 |
| C366 | C368 | 1.532299 |
| C367 | H383 | 1.087731 |
| C367 | H384 | 1.087452 |
| C367 | H385 | 1.086751 |
| C368 | H386 | 1.087333 |
| C368 | H388 | 1.087606 |
| C368 | H387 | 1.088303 |
| C369 | H390 | 1.087370 |
| C369 | H389 | 1.082991 |
| C369 | H391 | 1.087924 |
| C371 | C372 | 1.409348 |
| C372 | H377 | 1.077103 |
| C372 | C373 | 1.362311 |
| C373 | C374 | 1.424171 |
| C373 | H378 | 1.075857 |
| Cl392 | C412 | 1.713553 |
| O393 | C399 | 1.205184 |
| N394 | N395 | 1.332448 |
| N394 | C408 | 1.313059 |
| N395 | C409 | 1.313755 |
| N396 | N397 | 1.325892 |
| N396 | C408 | 1.363393 |
| N396 | C409 | 1.391197 |
| N397 | C412 | 1.297495 |
| C398 | C399 | 1.508873 |
| C398 | C405 | 1.514199 |
| C398 | C403 | 1.551988 |
| C398 | C404 | 1.547763 |
| C399 | C400 | 1.536521 |
| C400 | C408 | 1.477456 |
| C400 | H413 | 1.094301 |
| C400 | C401 | 1.538135 |
| C401 | H414 | 1.088022 |
| C401 | C404 | 1.546659 |
| C401 | C402 | 1.531133 |
| C402 | H417 | 1.086628 |
| C402 | C403 | 1.537875 |
| C402 | H418 | 1.087566 |
| C403 | H420 | 1.089924 |
| C403 | H419 | 1.088647 |
| C404 | C406 | 1.532540 |
| C404 | C407 | 1.526843 |
| C405 | H422 | 1.087468 |
| C405 | H421 | 1.087854 |
| C405 | H423 | 1.086863 |
| C406 | H424 | 1.087176 |
| C406 | H425 | 1.087997 |
| C406 | H426 | 1.087559 |
| C407 | H429 | 1.087554 |
| C407 | H428 | 1.087383 |
| C407 | H427 | 1.083118 |
| C409 | C410 | 1.408579 |
| C410 | H415 | 1.076671 |
| C410 | C411 | 1.362601 |
| C411 | C412 | 1.423561 |
| C411 | H416 | 1.075756 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16155.16289737 | Eh |
| Nuclear Repulsion | 97794.84035249 | Eh |
| Electronic Energy | -113950.00324986 | Eh |
| One Electron Energy | -217309.14671955 | Eh |
| Two Electron Energy | 103359.14346969 | Eh |
| Potential Energy | -32262.56426531 | Eh |
| Kinetic Energy | 16107.40136794 | Eh |
| Virial Ratio | 2.00296519 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -49.63777 | 52.28875 | 2.65098 |
| y | -112.61331 | 115.12270 | 2.50938 |
| z | 13.54952 | -9.63428 | 3.91524 |
| μ [Debye] | 13.60606 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -16155.16289737 | Eh |
| Final Single Point Energy | -16156.55622798 | |
| Nuclear Repulsion | 97794.84035249 | Eh |
Report data
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