GENERAL INFO
| Title: | /Camphor-based/LOYMUH Cu_LOYMUH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330689 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C174H200CuN44O10 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D4 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | N3 | 2.047420 |
| Cu1 | C2 | 1.938787 |
| Cu1 | N29 | 2.031341 |
| Cu1 | N4 | 2.016890 |
| C2 | N15 | 1.166936 |
| N3 | C5 | 1.333838 |
| N3 | C9 | 1.356326 |
| N4 | C14 | 1.332962 |
| N4 | C10 | 1.334156 |
| C5 | H16 | 1.079927 |
| C5 | C6 | 1.382176 |
| C6 | C7 | 1.386141 |
| C6 | H17 | 1.079682 |
| C7 | C8 | 1.383186 |
| C7 | H18 | 1.080498 |
| C8 | C9 | 1.387124 |
| C8 | H19 | 1.079289 |
| C9 | C10 | 1.465843 |
| C10 | C11 | 1.388254 |
| C11 | H20 | 1.079126 |
| C11 | C12 | 1.387929 |
| C12 | H22 | 1.080280 |
| C12 | C13 | 1.385994 |
| C13 | C14 | 1.389514 |
| C13 | H21 | 1.078953 |
| C14 | C30 | 1.465842 |
| C23 | C24 | 1.385194 |
| C23 | C28 | 1.383278 |
| C23 | H26 | 1.080472 |
| C24 | H27 | 1.079691 |
| C24 | C25 | 1.382480 |
| C25 | H32 | 1.079838 |
| C25 | N29 | 1.332201 |
| C28 | H31 | 1.078898 |
| C28 | C30 | 1.387136 |
| N29 | C30 | 1.355575 |
| H33 | C34 | 1.086249 |
| C34 | C36 | 1.468561 |
| C34 | H37 | 1.098814 |
| C34 | H35 | 1.086130 |
| C36 | H38 | 1.080089 |
| C36 | C40 | 1.406938 |
| H39 | C41 | 1.078721 |
| C40 | C41 | 1.414316 |
| C40 | C43 | 1.413745 |
| C41 | C44 | 1.374417 |
| H42 | C43 | 1.080893 |
| C43 | C46 | 1.376226 |
| C44 | H45 | 1.080840 |
| C44 | C47 | 1.395206 |
| C46 | H48 | 1.080578 |
| C46 | C47 | 1.391399 |
| C47 | H49 | 1.081266 |
| O50 | C56 | 1.210813 |
| N51 | C65 | 1.308870 |
| N51 | N52 | 1.340828 |
| N52 | C69 | 1.312638 |
| N53 | C68 | 1.305355 |
| N53 | C69 | 1.331208 |
| N54 | C65 | 1.367926 |
| N54 | C66 | 1.350078 |
| N54 | C69 | 1.401451 |
| C55 | C60 | 1.552307 |
| C55 | C61 | 1.547813 |
| C55 | C56 | 1.507445 |
| C55 | C62 | 1.514657 |
| C56 | C57 | 1.525452 |
| C57 | C65 | 1.482151 |
| C57 | H70 | 1.094312 |
| C57 | C58 | 1.540491 |
| C58 | C61 | 1.545786 |
| C58 | C59 | 1.532871 |
| C58 | H71 | 1.086687 |
| C59 | H75 | 1.087759 |
| C59 | C60 | 1.537738 |
| C59 | H76 | 1.086411 |
| C60 | H77 | 1.090062 |
| C60 | H78 | 1.088545 |
| C61 | C64 | 1.527707 |
| C61 | C63 | 1.530961 |
| C62 | H81 | 1.086675 |
| C62 | H80 | 1.087704 |
| C62 | H79 | 1.088090 |
| C63 | H83 | 1.087698 |
| C63 | H84 | 1.087661 |
| C63 | H82 | 1.086879 |
| C64 | H86 | 1.087529 |
| C64 | H85 | 1.087492 |
| C64 | H87 | 1.082839 |
| C66 | C67 | 1.361085 |
| C66 | H72 | 1.077934 |
| C67 | H73 | 1.074554 |
| C67 | C68 | 1.410276 |
| C68 | H74 | 1.080613 |
| O88 | C94 | 1.206576 |
| N89 | N90 | 1.336903 |
| N89 | C103 | 1.307732 |
| N90 | C107 | 1.309500 |
| N91 | C106 | 1.303036 |
| N91 | C107 | 1.331677 |
| N92 | C107 | 1.405641 |
| N92 | C104 | 1.349897 |
| N92 | C103 | 1.365582 |
| C93 | C94 | 1.507081 |
| C93 | C98 | 1.552251 |
| C93 | C100 | 1.514126 |
| C93 | C99 | 1.548704 |
| C94 | C95 | 1.536519 |
| C95 | H108 | 1.095664 |
| C95 | C103 | 1.483198 |
| C95 | C96 | 1.534787 |
| C96 | C97 | 1.533704 |
| C96 | C99 | 1.548475 |
| C96 | H109 | 1.087846 |
| C97 | C98 | 1.538060 |
| C97 | H113 | 1.087749 |
| C97 | H114 | 1.086702 |
| C98 | H115 | 1.090948 |
| C98 | H116 | 1.088692 |
| C99 | C102 | 1.526985 |
| C99 | C101 | 1.532934 |
| C100 | H117 | 1.087964 |
| C100 | H119 | 1.086675 |
| C100 | H118 | 1.087431 |
| C101 | H120 | 1.087287 |
| C101 | H121 | 1.087958 |
| C101 | H122 | 1.087297 |
| C102 | H124 | 1.087606 |
| C102 | H125 | 1.083065 |
| C102 | H123 | 1.087273 |
| C104 | H110 | 1.078758 |
| C104 | C105 | 1.361019 |
| C105 | H111 | 1.075733 |
| C105 | C106 | 1.415956 |
| C106 | H112 | 1.081211 |
| O126 | C132 | 1.206894 |
| N127 | N128 | 1.343172 |
| N127 | C141 | 1.307127 |
| N128 | C145 | 1.310883 |
| N129 | C145 | 1.331318 |
| N129 | C144 | 1.302066 |
| N130 | C142 | 1.349649 |
| N130 | C145 | 1.401768 |
| N130 | C141 | 1.366890 |
| C131 | C138 | 1.514509 |
| C131 | C137 | 1.548358 |
| C131 | C132 | 1.507546 |
| C131 | C136 | 1.552505 |
| C132 | C133 | 1.535323 |
| C133 | C141 | 1.482635 |
| C133 | H146 | 1.096276 |
| C133 | C134 | 1.534363 |
| C134 | C137 | 1.546976 |
| C134 | C135 | 1.533290 |
| C134 | H147 | 1.088319 |
| C135 | H152 | 1.086940 |
| C135 | H151 | 1.087542 |
| C135 | C136 | 1.538397 |
| C136 | H153 | 1.090873 |
| C136 | H154 | 1.088558 |
| C137 | C139 | 1.532145 |
| C137 | C140 | 1.526593 |
| C138 | H155 | 1.087742 |
| C138 | H156 | 1.087294 |
| C138 | H157 | 1.086580 |
| C139 | H160 | 1.087424 |
| C139 | H158 | 1.087650 |
| C139 | H159 | 1.087949 |
| C140 | H161 | 1.087303 |
| C140 | H162 | 1.087569 |
| C140 | H163 | 1.083092 |
| C142 | C143 | 1.360685 |
| C142 | H148 | 1.078484 |
| C143 | C144 | 1.414690 |
| C143 | H149 | 1.075647 |
| C144 | H150 | 1.080028 |
| O164 | C170 | 1.205398 |
| N165 | C179 | 1.308131 |
| N165 | N166 | 1.337184 |
| N166 | C183 | 1.310694 |
| N167 | C182 | 1.301993 |
| N167 | C183 | 1.329971 |
| N168 | C179 | 1.367512 |
| N168 | C180 | 1.351480 |
| N168 | C183 | 1.407715 |
| C169 | C174 | 1.552744 |
| C169 | C170 | 1.505951 |
| C169 | C175 | 1.548125 |
| C169 | C176 | 1.514298 |
| C170 | C171 | 1.534559 |
| C171 | C179 | 1.485634 |
| C171 | H184 | 1.096677 |
| C171 | C172 | 1.536662 |
| C172 | C175 | 1.547365 |
| C172 | H185 | 1.087566 |
| C172 | C173 | 1.531782 |
| C173 | H190 | 1.086462 |
| C173 | C174 | 1.537897 |
| C173 | H189 | 1.087830 |
| C174 | H192 | 1.088761 |
| C174 | H191 | 1.091091 |
| C175 | C178 | 1.526930 |
| C175 | C177 | 1.532943 |
| C176 | H194 | 1.087306 |
| C176 | H195 | 1.086503 |
| C176 | H193 | 1.087361 |
| C177 | H197 | 1.087906 |
| C177 | H196 | 1.087309 |
| C177 | H198 | 1.087548 |
| C178 | H199 | 1.087446 |
| C178 | H200 | 1.087740 |
| C178 | H201 | 1.083192 |
| C180 | H186 | 1.078177 |
| C180 | C181 | 1.359990 |
| C181 | H187 | 1.074904 |
| C181 | C182 | 1.414584 |
| C182 | H188 | 1.079197 |
| O202 | C208 | 1.208258 |
| N203 | C217 | 1.309407 |
| N203 | N204 | 1.334693 |
| N204 | C221 | 1.311856 |
| N205 | C221 | 1.331071 |
| N205 | C220 | 1.301336 |
| N206 | C221 | 1.404435 |
| N206 | C217 | 1.365428 |
| N206 | C218 | 1.350011 |
| C207 | C212 | 1.552484 |
| C207 | C214 | 1.514359 |
| C207 | C208 | 1.507755 |
| C207 | C213 | 1.548678 |
| C208 | C209 | 1.525327 |
| C209 | H222 | 1.094687 |
| C209 | C210 | 1.545224 |
| C209 | C217 | 1.480465 |
| C210 | C211 | 1.530785 |
| C210 | C213 | 1.545331 |
| C210 | H223 | 1.088904 |
| C211 | H227 | 1.088046 |
| C211 | H228 | 1.087653 |
| C211 | C212 | 1.537594 |
| C212 | H229 | 1.089548 |
| C212 | H230 | 1.088653 |
| C213 | C216 | 1.527498 |
| C213 | C215 | 1.530628 |
| C214 | H233 | 1.086840 |
| C214 | H232 | 1.087525 |
| C214 | H231 | 1.087647 |
| C215 | H234 | 1.086975 |
| C215 | H235 | 1.088062 |
| C215 | H236 | 1.087648 |
| C216 | H238 | 1.087762 |
| C216 | H239 | 1.083212 |
| C216 | H237 | 1.087175 |
| C218 | H224 | 1.079269 |
| C218 | C219 | 1.361191 |
| C219 | H225 | 1.076087 |
| C219 | C220 | 1.415414 |
| C220 | H226 | 1.080540 |
| O240 | C246 | 1.209342 |
| N241 | C255 | 1.310526 |
| N241 | N242 | 1.335545 |
| N242 | C259 | 1.311786 |
| N243 | C258 | 1.301593 |
| N243 | C259 | 1.330289 |
| N244 | C256 | 1.350775 |
| N244 | C259 | 1.409562 |
| N244 | C255 | 1.364096 |
| C245 | C246 | 1.506392 |
| C245 | C250 | 1.552734 |
| C245 | C252 | 1.513987 |
| C245 | C251 | 1.547581 |
| C246 | C247 | 1.524765 |
| C247 | H260 | 1.095000 |
| C247 | C248 | 1.541994 |
| C247 | C255 | 1.480363 |
| C248 | H261 | 1.088611 |
| C248 | C249 | 1.531685 |
| C248 | C251 | 1.545529 |
| C249 | H266 | 1.088744 |
| C249 | C250 | 1.538426 |
| C249 | H265 | 1.088338 |
| C250 | H268 | 1.088873 |
| C250 | H267 | 1.090087 |
| C251 | C253 | 1.532036 |
| C251 | C254 | 1.527466 |
| C252 | H269 | 1.087770 |
| C252 | H271 | 1.086700 |
| C252 | H270 | 1.087247 |
| C253 | H273 | 1.087788 |
| C253 | H274 | 1.086984 |
| C253 | H272 | 1.087246 |
| C254 | H276 | 1.087341 |
| C254 | H275 | 1.087105 |
| C254 | H277 | 1.083279 |
| C256 | H262 | 1.078405 |
| C256 | C257 | 1.360001 |
| C257 | H263 | 1.074917 |
| C257 | C258 | 1.416250 |
| C258 | H264 | 1.080599 |
| O278 | C284 | 1.209069 |
| N279 | N280 | 1.341522 |
| N279 | C293 | 1.311036 |
| N280 | C297 | 1.313074 |
| N281 | C297 | 1.330038 |
| N281 | C296 | 1.300495 |
| N282 | C297 | 1.399869 |
| N282 | C293 | 1.359922 |
| N282 | C294 | 1.347929 |
| C283 | C284 | 1.507486 |
| C283 | C289 | 1.549192 |
| C283 | C290 | 1.514448 |
| C283 | C288 | 1.552588 |
| C284 | C285 | 1.522329 |
| C285 | C286 | 1.542725 |
| C285 | C293 | 1.479863 |
| C285 | H298 | 1.093270 |
| C286 | C289 | 1.545016 |
| C286 | H299 | 1.087063 |
| C286 | C287 | 1.529428 |
| C287 | H303 | 1.087343 |
| C287 | H304 | 1.087723 |
| C287 | C288 | 1.537542 |
| C288 | H305 | 1.089615 |
| C288 | H306 | 1.088494 |
| C289 | C291 | 1.531919 |
| C289 | C292 | 1.526816 |
| C290 | H308 | 1.087367 |
| C290 | H307 | 1.087526 |
| C290 | H309 | 1.086530 |
| C291 | H310 | 1.087411 |
| C291 | H312 | 1.087322 |
| C291 | H311 | 1.088000 |
| C292 | H315 | 1.082867 |
| C292 | H314 | 1.087514 |
| C292 | H313 | 1.087163 |
| C294 | C295 | 1.357543 |
| C294 | H300 | 1.079158 |
| C295 | H301 | 1.074981 |
| C295 | C296 | 1.413042 |
| C296 | H302 | 1.080471 |
| O316 | C322 | 1.207728 |
| N317 | N318 | 1.341420 |
| N317 | C331 | 1.307157 |
| N318 | C335 | 1.310024 |
| N319 | C335 | 1.331709 |
| N319 | C334 | 1.301726 |
| N320 | C335 | 1.405361 |
| N320 | C331 | 1.366864 |
| N320 | C332 | 1.349349 |
| C321 | C322 | 1.508044 |
| C321 | C328 | 1.514502 |
| C321 | C327 | 1.547943 |
| C321 | C326 | 1.552766 |
| C322 | C323 | 1.532259 |
| C323 | H336 | 1.097794 |
| C323 | C331 | 1.481785 |
| C323 | C324 | 1.534071 |
| C324 | C327 | 1.547858 |
| C324 | H337 | 1.087387 |
| C324 | C325 | 1.532930 |
| C325 | H342 | 1.086614 |
| C325 | H341 | 1.087902 |
| C325 | C326 | 1.537916 |
| C326 | H344 | 1.088807 |
| C326 | H343 | 1.091101 |
| C327 | C330 | 1.526904 |
| C327 | C329 | 1.531780 |
| C328 | H345 | 1.088114 |
| C328 | H346 | 1.087364 |
| C328 | H347 | 1.086737 |
| C329 | H349 | 1.087691 |
| C329 | H350 | 1.087570 |
| C329 | H348 | 1.086677 |
| C330 | H352 | 1.087420 |
| C330 | H351 | 1.087249 |
| C330 | H353 | 1.083192 |
| C332 | H338 | 1.077858 |
| C332 | C333 | 1.361195 |
| C333 | C334 | 1.414455 |
| C333 | H339 | 1.075177 |
| C334 | H340 | 1.080536 |
| O354 | C360 | 1.207511 |
| N355 | N356 | 1.343958 |
| N355 | C369 | 1.306152 |
| N356 | C373 | 1.310156 |
| N357 | C373 | 1.331193 |
| N357 | C372 | 1.300826 |
| N358 | C373 | 1.403233 |
| N358 | C369 | 1.369548 |
| N358 | C370 | 1.351627 |
| C359 | C365 | 1.547404 |
| C359 | C366 | 1.514505 |
| C359 | C360 | 1.505913 |
| C359 | C364 | 1.553641 |
| C360 | C361 | 1.537453 |
| C361 | C362 | 1.536409 |
| C361 | H374 | 1.094956 |
| C361 | C369 | 1.481374 |
| C362 | H375 | 1.086652 |
| C362 | C363 | 1.532045 |
| C362 | C365 | 1.547466 |
| C363 | H379 | 1.087992 |
| C363 | C364 | 1.537263 |
| C363 | H380 | 1.085311 |
| C364 | H382 | 1.088902 |
| C364 | H381 | 1.090797 |
| C365 | C367 | 1.532462 |
| C365 | C368 | 1.526057 |
| C366 | H384 | 1.087620 |
| C366 | H383 | 1.087765 |
| C366 | H385 | 1.086604 |
| C367 | H387 | 1.087807 |
| C367 | H388 | 1.087595 |
| C367 | H386 | 1.087527 |
| C368 | H390 | 1.087379 |
| C368 | H389 | 1.087726 |
| C368 | H391 | 1.083281 |
| C370 | H376 | 1.078787 |
| C370 | C371 | 1.359605 |
| C371 | H377 | 1.075238 |
| C371 | C372 | 1.417518 |
| C372 | H378 | 1.079785 |
| O392 | C398 | 1.202692 |
| N393 | N394 | 1.339140 |
| N393 | C407 | 1.307692 |
| N394 | C411 | 1.310901 |
| N395 | C411 | 1.329119 |
| N395 | C410 | 1.301266 |
| N396 | C411 | 1.409428 |
| N396 | C407 | 1.365503 |
| N396 | C408 | 1.351740 |
| C397 | C402 | 1.550598 |
| C397 | C398 | 1.515435 |
| C397 | C404 | 1.512912 |
| C397 | C403 | 1.546087 |
| C398 | C399 | 1.530814 |
| C399 | H412 | 1.096389 |
| C399 | C407 | 1.484781 |
| C399 | C400 | 1.539878 |
| C400 | H413 | 1.088068 |
| C400 | C403 | 1.544722 |
| C400 | C401 | 1.533320 |
| C401 | C402 | 1.538761 |
| C401 | H417 | 1.088637 |
| C401 | H418 | 1.090360 |
| C402 | H420 | 1.088753 |
| C402 | H419 | 1.090481 |
| C403 | C405 | 1.530754 |
| C403 | C406 | 1.527676 |
| C404 | H421 | 1.087256 |
| C404 | H423 | 1.086620 |
| C404 | H422 | 1.087054 |
| C405 | H426 | 1.087343 |
| C405 | H425 | 1.087118 |
| C405 | H424 | 1.086582 |
| C406 | H429 | 1.083610 |
| C406 | H427 | 1.086955 |
| C406 | H428 | 1.088089 |
| C408 | C409 | 1.359228 |
| C408 | H414 | 1.077933 |
| C409 | H415 | 1.076109 |
| C409 | C410 | 1.415752 |
| C410 | H416 | 1.080234 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -11559.26057275 | Eh |
| Nuclear Repulsion | 86042.62297948 | Eh |
| Electronic Energy | -97601.88355223 | Eh |
| One Electron Energy | -187471.47070041 | Eh |
| Two Electron Energy | 89869.58714818 | Eh |
| Potential Energy | -23078.38562430 | Eh |
| Kinetic Energy | 11519.12505155 | Eh |
| Virial Ratio | 2.00348425 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.15410 | 2.71187 | -0.44223 |
| y | -17.44031 | 22.60194 | 5.16163 |
| z | -51.55836 | 50.22324 | -1.33512 |
| μ [Debye] | 13.59815 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -11559.26057275 | Eh |
| Final Single Point Energy | -11560.62458175 | |
| Nuclear Repulsion | 86042.62297948 | Eh |
Report data
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