GENERAL INFO
| Title: | /Camphor-based/LOYNAO Cu-i_LOYNAO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330686 |
| 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 | C2 | 1.938787 |
| Cu1 | N3 | 2.047420 |
| Cu1 | N4 | 2.016890 |
| Cu1 | N29 | 2.031341 |
| C2 | N15 | 1.166936 |
| N3 | C5 | 1.333840 |
| N3 | C9 | 1.356326 |
| N4 | C14 | 1.332962 |
| N4 | C10 | 1.334156 |
| C5 | C6 | 1.382176 |
| C5 | H16 | 1.079925 |
| C6 | H17 | 1.079686 |
| C6 | C7 | 1.386139 |
| C7 | H18 | 1.080497 |
| C7 | C8 | 1.383187 |
| C8 | C9 | 1.387124 |
| C8 | H19 | 1.079289 |
| C9 | C10 | 1.465844 |
| C10 | C11 | 1.388254 |
| C11 | H20 | 1.079126 |
| C11 | C12 | 1.387929 |
| C12 | C13 | 1.385993 |
| C12 | H22 | 1.080280 |
| C13 | H21 | 1.078955 |
| C13 | C14 | 1.389516 |
| C14 | C30 | 1.465842 |
| C23 | C24 | 1.385194 |
| C23 | C28 | 1.383275 |
| C23 | H26 | 1.080472 |
| C24 | C25 | 1.382479 |
| C24 | H27 | 1.079690 |
| C25 | H32 | 1.079840 |
| C25 | N29 | 1.332202 |
| C28 | C30 | 1.387139 |
| C28 | H31 | 1.078898 |
| N29 | C30 | 1.355575 |
| H33 | C34 | 1.086249 |
| C34 | H37 | 1.098810 |
| C34 | C36 | 1.468564 |
| C34 | H35 | 1.086133 |
| C36 | H38 | 1.080089 |
| C36 | C40 | 1.406937 |
| H39 | C41 | 1.078722 |
| C40 | C41 | 1.414323 |
| C40 | C43 | 1.413745 |
| C41 | C44 | 1.374411 |
| H42 | C43 | 1.080893 |
| C43 | C46 | 1.376226 |
| C44 | C47 | 1.395206 |
| C44 | H45 | 1.080840 |
| C46 | C47 | 1.391399 |
| C46 | H48 | 1.080578 |
| C47 | H49 | 1.081266 |
| O50 | C56 | 1.206046 |
| N51 | C65 | 1.327523 |
| N51 | N53 | 1.327211 |
| N52 | C65 | 1.345004 |
| N52 | C66 | 1.326071 |
| N53 | C69 | 1.338491 |
| N53 | C66 | 1.395484 |
| N54 | C67 | 1.312320 |
| N54 | C66 | 1.322667 |
| C55 | C61 | 1.547557 |
| C55 | C62 | 1.513885 |
| C55 | C60 | 1.549885 |
| C55 | C56 | 1.511503 |
| C56 | C57 | 1.522379 |
| C57 | H70 | 1.093452 |
| C57 | C58 | 1.542694 |
| C57 | C65 | 1.481991 |
| C58 | C61 | 1.545211 |
| C58 | H71 | 1.088389 |
| C58 | C59 | 1.532888 |
| C59 | C60 | 1.538150 |
| C59 | H76 | 1.088529 |
| C59 | H75 | 1.088955 |
| C60 | H77 | 1.088944 |
| C60 | H78 | 1.089042 |
| C61 | C63 | 1.531445 |
| C61 | C64 | 1.527532 |
| C62 | H80 | 1.087345 |
| C62 | H79 | 1.086616 |
| C62 | H81 | 1.087336 |
| C63 | H84 | 1.088046 |
| C63 | H82 | 1.087587 |
| C63 | H83 | 1.086465 |
| C64 | H87 | 1.087381 |
| C64 | H86 | 1.087967 |
| C64 | H85 | 1.083489 |
| C67 | C68 | 1.403287 |
| C67 | H72 | 1.080155 |
| C68 | C69 | 1.368272 |
| C68 | H73 | 1.076221 |
| C69 | H74 | 1.078977 |
| O88 | C94 | 1.206127 |
| N89 | N91 | 1.331058 |
| N89 | C103 | 1.331709 |
| N90 | C103 | 1.341446 |
| N90 | C104 | 1.323414 |
| N91 | C104 | 1.396185 |
| N91 | C107 | 1.338034 |
| N92 | C105 | 1.309755 |
| N92 | C104 | 1.321865 |
| C93 | C100 | 1.512784 |
| C93 | C99 | 1.546700 |
| C93 | C98 | 1.547883 |
| C93 | C94 | 1.512812 |
| C94 | C95 | 1.527735 |
| C95 | C103 | 1.480625 |
| C95 | H108 | 1.093901 |
| C95 | C96 | 1.543290 |
| C96 | C97 | 1.533788 |
| C96 | C99 | 1.544862 |
| C96 | H109 | 1.088651 |
| C97 | H114 | 1.090076 |
| C97 | C98 | 1.535908 |
| C97 | H113 | 1.088782 |
| C98 | H116 | 1.088852 |
| C98 | H115 | 1.089509 |
| C99 | C102 | 1.526244 |
| C99 | C101 | 1.531097 |
| C100 | H117 | 1.087050 |
| C100 | H118 | 1.088555 |
| C100 | H119 | 1.086778 |
| C101 | H120 | 1.087074 |
| C101 | H122 | 1.087466 |
| C101 | H121 | 1.086512 |
| C102 | H124 | 1.087803 |
| C102 | H123 | 1.082834 |
| C102 | H125 | 1.087557 |
| C105 | C106 | 1.403685 |
| C105 | H110 | 1.080633 |
| C106 | C107 | 1.368234 |
| C106 | H111 | 1.075538 |
| C107 | H112 | 1.078901 |
| O126 | C132 | 1.206382 |
| N127 | N129 | 1.327407 |
| N127 | C141 | 1.331125 |
| N128 | C141 | 1.342359 |
| N128 | C142 | 1.321809 |
| N129 | C145 | 1.338580 |
| N129 | C142 | 1.402211 |
| N130 | C142 | 1.320795 |
| N130 | C143 | 1.311878 |
| C131 | C137 | 1.547647 |
| C131 | C132 | 1.507856 |
| C131 | C136 | 1.552313 |
| C131 | C138 | 1.514531 |
| C132 | C133 | 1.531366 |
| C133 | C134 | 1.537687 |
| C133 | H146 | 1.093531 |
| C133 | C141 | 1.482317 |
| C134 | C137 | 1.547810 |
| C134 | H147 | 1.088468 |
| C134 | C135 | 1.531762 |
| C135 | H152 | 1.086756 |
| C135 | C136 | 1.537995 |
| C135 | H151 | 1.088349 |
| C136 | H154 | 1.090325 |
| C136 | H153 | 1.088805 |
| C137 | C139 | 1.531605 |
| C137 | C140 | 1.527411 |
| C138 | H155 | 1.086795 |
| C138 | H156 | 1.087784 |
| C138 | H157 | 1.087303 |
| C139 | H159 | 1.086159 |
| C139 | H160 | 1.087626 |
| C139 | H158 | 1.087555 |
| C140 | H163 | 1.087461 |
| C140 | H162 | 1.087929 |
| C140 | H161 | 1.083285 |
| C143 | H148 | 1.080723 |
| C143 | C144 | 1.404691 |
| C144 | C145 | 1.370608 |
| C144 | H149 | 1.075460 |
| C145 | H150 | 1.081019 |
| O164 | C170 | 1.206144 |
| N165 | C179 | 1.328507 |
| N165 | N167 | 1.328878 |
| N166 | C179 | 1.343602 |
| N166 | C180 | 1.323202 |
| N167 | C183 | 1.339551 |
| N167 | C180 | 1.398644 |
| N168 | C180 | 1.321778 |
| N168 | C181 | 1.312247 |
| C169 | C170 | 1.511792 |
| C169 | C175 | 1.547643 |
| C169 | C174 | 1.550884 |
| C169 | C176 | 1.514240 |
| C170 | C171 | 1.526633 |
| C171 | C179 | 1.480699 |
| C171 | H184 | 1.093354 |
| C171 | C172 | 1.542247 |
| C172 | C173 | 1.531687 |
| C172 | C175 | 1.545710 |
| C172 | H185 | 1.088556 |
| C173 | C174 | 1.537536 |
| C173 | H189 | 1.088436 |
| C173 | H190 | 1.088167 |
| C174 | H191 | 1.088318 |
| C174 | H192 | 1.089160 |
| C175 | C177 | 1.531663 |
| C175 | C178 | 1.527276 |
| C176 | H193 | 1.086725 |
| C176 | H195 | 1.087336 |
| C176 | H194 | 1.087399 |
| C177 | H197 | 1.087038 |
| C177 | H198 | 1.088000 |
| C177 | H196 | 1.087474 |
| C178 | H201 | 1.087194 |
| C178 | H200 | 1.087775 |
| C178 | H199 | 1.083225 |
| C181 | H186 | 1.079718 |
| C181 | C182 | 1.403854 |
| C182 | C183 | 1.370345 |
| C182 | H187 | 1.075007 |
| C183 | H188 | 1.078750 |
| O202 | C208 | 1.206894 |
| N203 | C217 | 1.328557 |
| N203 | N205 | 1.329860 |
| N204 | C218 | 1.323815 |
| N204 | C217 | 1.343765 |
| N205 | C221 | 1.339692 |
| N205 | C218 | 1.396354 |
| N206 | C219 | 1.311026 |
| N206 | C218 | 1.320686 |
| C207 | C214 | 1.514491 |
| C207 | C213 | 1.546822 |
| C207 | C208 | 1.509008 |
| C207 | C212 | 1.550252 |
| C208 | C209 | 1.527493 |
| C209 | C210 | 1.542281 |
| C209 | H222 | 1.093294 |
| C209 | C217 | 1.481744 |
| C210 | C211 | 1.528947 |
| C210 | C213 | 1.546272 |
| C210 | H223 | 1.089650 |
| C211 | C212 | 1.536026 |
| C211 | H227 | 1.088045 |
| C211 | H228 | 1.088071 |
| C212 | H230 | 1.089255 |
| C212 | H229 | 1.088644 |
| C213 | C215 | 1.531811 |
| C213 | C216 | 1.526613 |
| C214 | H231 | 1.087474 |
| C214 | H232 | 1.088791 |
| C214 | H233 | 1.087087 |
| C215 | H234 | 1.087419 |
| C215 | H235 | 1.086903 |
| C215 | H236 | 1.087479 |
| C216 | H237 | 1.083604 |
| C216 | H239 | 1.087224 |
| C216 | H238 | 1.087837 |
| C219 | H224 | 1.079376 |
| C219 | C220 | 1.404729 |
| C220 | H225 | 1.075324 |
| C220 | C221 | 1.368189 |
| C221 | H226 | 1.077566 |
| O240 | C246 | 1.204316 |
| N241 | C255 | 1.329752 |
| N241 | N243 | 1.326823 |
| N242 | C255 | 1.345037 |
| N242 | C256 | 1.322366 |
| N243 | C256 | 1.398757 |
| N243 | C259 | 1.338093 |
| N244 | C256 | 1.321531 |
| N244 | C257 | 1.312827 |
| C245 | C246 | 1.512534 |
| C245 | C251 | 1.547306 |
| C245 | C252 | 1.514314 |
| C245 | C250 | 1.550556 |
| C246 | C247 | 1.536707 |
| C247 | C255 | 1.480341 |
| C247 | H260 | 1.093311 |
| C247 | C248 | 1.533521 |
| C248 | C249 | 1.534119 |
| C248 | C251 | 1.547535 |
| C248 | H261 | 1.087711 |
| C249 | H265 | 1.088211 |
| C249 | C250 | 1.538074 |
| C249 | H266 | 1.086296 |
| C250 | H267 | 1.089107 |
| C250 | H268 | 1.090800 |
| C251 | C253 | 1.532468 |
| C251 | C254 | 1.527738 |
| C252 | H271 | 1.087263 |
| C252 | H270 | 1.087811 |
| C252 | H269 | 1.086929 |
| C253 | H272 | 1.087442 |
| C253 | H274 | 1.087638 |
| C253 | H273 | 1.086880 |
| C254 | H275 | 1.083062 |
| C254 | H276 | 1.087571 |
| C254 | H277 | 1.087236 |
| C257 | H262 | 1.080051 |
| C257 | C258 | 1.403147 |
| C258 | H263 | 1.075520 |
| C258 | C259 | 1.370478 |
| C259 | H264 | 1.077768 |
| O278 | C284 | 1.205199 |
| N279 | N281 | 1.329117 |
| N279 | C293 | 1.332178 |
| N280 | C294 | 1.322218 |
| N280 | C293 | 1.341154 |
| N281 | C294 | 1.401153 |
| N281 | C297 | 1.340499 |
| N282 | C294 | 1.321258 |
| N282 | C295 | 1.311144 |
| C283 | C288 | 1.551350 |
| C283 | C289 | 1.547912 |
| C283 | C284 | 1.509783 |
| C283 | C290 | 1.514771 |
| C284 | C285 | 1.532497 |
| C285 | C293 | 1.482183 |
| C285 | C286 | 1.540919 |
| C285 | H298 | 1.093403 |
| C286 | C287 | 1.530624 |
| C286 | C289 | 1.546838 |
| C286 | H299 | 1.088687 |
| C287 | H304 | 1.086836 |
| C287 | H303 | 1.088423 |
| C287 | C288 | 1.537995 |
| C288 | H306 | 1.090316 |
| C288 | H305 | 1.089020 |
| C289 | C292 | 1.527287 |
| C289 | C291 | 1.531361 |
| C290 | H307 | 1.086828 |
| C290 | H308 | 1.087747 |
| C290 | H309 | 1.087337 |
| C291 | H312 | 1.087472 |
| C291 | H310 | 1.087310 |
| C291 | H311 | 1.086328 |
| C292 | H313 | 1.083236 |
| C292 | H314 | 1.087952 |
| C292 | H315 | 1.087390 |
| C295 | C296 | 1.405310 |
| C295 | H300 | 1.079964 |
| C296 | H301 | 1.077265 |
| C296 | C297 | 1.370137 |
| C297 | H302 | 1.081539 |
| O316 | C322 | 1.207090 |
| N317 | C331 | 1.329357 |
| N317 | N319 | 1.326023 |
| N318 | C332 | 1.322491 |
| N318 | C331 | 1.341589 |
| N319 | C332 | 1.400330 |
| N319 | C335 | 1.338115 |
| N320 | C332 | 1.321124 |
| N320 | C333 | 1.311469 |
| C321 | C322 | 1.508172 |
| C321 | C328 | 1.513267 |
| C321 | C327 | 1.548271 |
| C321 | C326 | 1.552245 |
| C322 | C323 | 1.524792 |
| C323 | H336 | 1.093057 |
| C323 | C331 | 1.482407 |
| C323 | C324 | 1.540136 |
| C324 | C325 | 1.530980 |
| C324 | C327 | 1.545381 |
| C324 | H337 | 1.088017 |
| C325 | H341 | 1.088376 |
| C325 | H342 | 1.089573 |
| C325 | C326 | 1.537521 |
| C326 | H343 | 1.088739 |
| C326 | H344 | 1.090625 |
| C327 | C329 | 1.530506 |
| C327 | C330 | 1.525821 |
| C328 | H346 | 1.087791 |
| C328 | H345 | 1.087392 |
| C328 | H347 | 1.087416 |
| C329 | H349 | 1.087300 |
| C329 | H350 | 1.088401 |
| C329 | H348 | 1.087559 |
| C330 | H353 | 1.087240 |
| C330 | H352 | 1.087551 |
| C330 | H351 | 1.083585 |
| C333 | H338 | 1.080325 |
| C333 | C334 | 1.405838 |
| C334 | C335 | 1.369527 |
| C334 | H339 | 1.075840 |
| C335 | H340 | 1.078761 |
| O354 | C360 | 1.204756 |
| N355 | N357 | 1.327101 |
| N355 | C369 | 1.329461 |
| N356 | C370 | 1.321975 |
| N356 | C369 | 1.345796 |
| N357 | C373 | 1.339261 |
| N357 | C370 | 1.399905 |
| N358 | C370 | 1.321969 |
| N358 | C371 | 1.310339 |
| C359 | C360 | 1.511029 |
| C359 | C365 | 1.547669 |
| C359 | C366 | 1.514490 |
| C359 | C364 | 1.551777 |
| C360 | C361 | 1.534217 |
| C361 | C362 | 1.539422 |
| C361 | H374 | 1.093295 |
| C361 | C369 | 1.481127 |
| C362 | H375 | 1.088841 |
| C362 | C365 | 1.547155 |
| C362 | C363 | 1.529569 |
| C363 | H379 | 1.088355 |
| C363 | C364 | 1.537628 |
| C363 | H380 | 1.086827 |
| C364 | H382 | 1.089951 |
| C364 | H381 | 1.088466 |
| C365 | C368 | 1.527338 |
| C365 | C367 | 1.531256 |
| C366 | H385 | 1.087260 |
| C366 | H384 | 1.087829 |
| C366 | H383 | 1.086857 |
| C367 | H388 | 1.087747 |
| C367 | H386 | 1.087425 |
| C367 | H387 | 1.086884 |
| C368 | H391 | 1.087152 |
| C368 | H390 | 1.086928 |
| C368 | H389 | 1.083145 |
| C371 | C372 | 1.405558 |
| C371 | H376 | 1.080001 |
| C372 | H377 | 1.075923 |
| C372 | C373 | 1.369798 |
| C373 | H378 | 1.079083 |
| O392 | C398 | 1.205681 |
| N393 | N395 | 1.327120 |
| N393 | C407 | 1.329012 |
| N394 | C408 | 1.321767 |
| N394 | C407 | 1.345306 |
| N395 | C411 | 1.339777 |
| N395 | C408 | 1.400476 |
| N396 | C408 | 1.322084 |
| N396 | C409 | 1.311279 |
| C397 | C402 | 1.552035 |
| C397 | C404 | 1.513864 |
| C397 | C403 | 1.547111 |
| C397 | C398 | 1.510337 |
| C398 | C399 | 1.528756 |
| C399 | C400 | 1.542231 |
| C399 | H412 | 1.093110 |
| C399 | C407 | 1.479628 |
| C400 | C401 | 1.531548 |
| C400 | H413 | 1.088495 |
| C400 | C403 | 1.546008 |
| C401 | C402 | 1.537970 |
| C401 | H417 | 1.088510 |
| C401 | H418 | 1.087416 |
| C402 | H420 | 1.089756 |
| C402 | H419 | 1.088454 |
| C403 | C406 | 1.527318 |
| C403 | C405 | 1.531653 |
| C404 | H421 | 1.086698 |
| C404 | H422 | 1.087859 |
| C404 | H423 | 1.087349 |
| C405 | H424 | 1.087437 |
| C405 | H425 | 1.086878 |
| C405 | H426 | 1.087857 |
| C406 | H427 | 1.083267 |
| C406 | H429 | 1.087343 |
| C406 | H428 | 1.087946 |
| C409 | H414 | 1.080016 |
| C409 | C410 | 1.406267 |
| C410 | H415 | 1.075747 |
| C410 | C411 | 1.370197 |
| C411 | H416 | 1.078585 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -11559.47204860 | Eh |
| Nuclear Repulsion | 84005.15803487 | Eh |
| Electronic Energy | -95564.63008347 | Eh |
| One Electron Energy | -183401.97319159 | Eh |
| Two Electron Energy | 87837.34310812 | Eh |
| Potential Energy | -23078.44274918 | Eh |
| Kinetic Energy | 11518.97070058 | Eh |
| Virial Ratio | 2.00351606 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.98388 | -26.13400 | 2.84988 |
| y | -18.04563 | 17.94170 | -0.10392 |
| z | 48.57409 | -52.33604 | -3.76195 |
| μ [Debye] | 11.99903 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -11559.4720486 | Eh |
| Final Single Point Energy | -11560.78336582 | |
| Nuclear Repulsion | 84005.15803487 | Eh |
Report data
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