GENERAL INFO
| Title: | /Camphor-based/LOYNAO Cu_LOYNAO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330687 |
| 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 | N29 | 2.031340 |
| Cu1 | C2 | 1.938786 |
| Cu1 | N3 | 2.047421 |
| Cu1 | N4 | 2.016890 |
| C2 | N15 | 1.166935 |
| N3 | C5 | 1.333858 |
| N3 | C9 | 1.356327 |
| N4 | C14 | 1.332963 |
| N4 | C10 | 1.334155 |
| C5 | H16 | 1.079923 |
| C5 | C6 | 1.382158 |
| C6 | H17 | 1.079687 |
| C6 | C7 | 1.386138 |
| C7 | H18 | 1.080497 |
| C7 | C8 | 1.383186 |
| C8 | H19 | 1.079289 |
| C8 | C9 | 1.387125 |
| C9 | C10 | 1.465844 |
| C10 | C11 | 1.388255 |
| C11 | H20 | 1.079126 |
| C11 | C12 | 1.387927 |
| C12 | C13 | 1.385993 |
| C12 | H22 | 1.080279 |
| C13 | H21 | 1.078956 |
| C13 | C14 | 1.389516 |
| C14 | C30 | 1.465842 |
| C23 | H26 | 1.080472 |
| C23 | C28 | 1.383272 |
| C23 | C24 | 1.385195 |
| C24 | C25 | 1.382452 |
| C24 | H27 | 1.079693 |
| C25 | N29 | 1.332228 |
| C25 | H32 | 1.079835 |
| C28 | H31 | 1.078899 |
| C28 | C30 | 1.387141 |
| N29 | C30 | 1.355577 |
| H33 | C34 | 1.086258 |
| C34 | H35 | 1.086145 |
| C34 | H37 | 1.098794 |
| C34 | C36 | 1.468572 |
| C36 | C40 | 1.406936 |
| C36 | H38 | 1.080090 |
| H39 | C41 | 1.078722 |
| C40 | C41 | 1.414320 |
| C40 | C43 | 1.413745 |
| C41 | C44 | 1.374413 |
| H42 | C43 | 1.080893 |
| C43 | C46 | 1.376225 |
| C44 | C47 | 1.395206 |
| C44 | H45 | 1.080840 |
| C46 | C47 | 1.391399 |
| C46 | H48 | 1.080578 |
| C47 | H49 | 1.081266 |
| O50 | C56 | 1.205003 |
| N51 | C65 | 1.331213 |
| N51 | N53 | 1.327097 |
| N52 | C65 | 1.339122 |
| N52 | C66 | 1.321405 |
| N53 | C69 | 1.336645 |
| N53 | C66 | 1.400631 |
| N54 | C67 | 1.313479 |
| N54 | C66 | 1.320449 |
| C55 | C60 | 1.547700 |
| C55 | C56 | 1.514286 |
| C55 | C61 | 1.546783 |
| C55 | C62 | 1.513473 |
| C56 | C57 | 1.523938 |
| C57 | C65 | 1.484088 |
| C57 | C58 | 1.535190 |
| C57 | H70 | 1.096005 |
| C58 | C59 | 1.535443 |
| C58 | H71 | 1.087824 |
| C58 | C61 | 1.542748 |
| C59 | H75 | 1.088242 |
| C59 | C60 | 1.537094 |
| C59 | H76 | 1.090315 |
| C60 | H77 | 1.089582 |
| C60 | H78 | 1.090807 |
| C61 | C64 | 1.526070 |
| C61 | C63 | 1.531416 |
| C62 | H80 | 1.087593 |
| C62 | H79 | 1.086503 |
| C62 | H81 | 1.087257 |
| C63 | H83 | 1.087111 |
| C63 | H82 | 1.086948 |
| C63 | H84 | 1.087398 |
| C64 | H85 | 1.083965 |
| C64 | H86 | 1.087745 |
| C64 | H87 | 1.087471 |
| C67 | C68 | 1.402060 |
| C67 | H72 | 1.081052 |
| C68 | C69 | 1.370979 |
| C68 | H73 | 1.075759 |
| C69 | H74 | 1.078877 |
| O88 | C94 | 1.206335 |
| N89 | C103 | 1.330406 |
| N89 | N91 | 1.328425 |
| N90 | C104 | 1.323045 |
| N90 | C103 | 1.344137 |
| N91 | C104 | 1.396945 |
| N91 | C107 | 1.341421 |
| N92 | C104 | 1.322474 |
| N92 | C105 | 1.311634 |
| C93 | C94 | 1.510079 |
| C93 | C99 | 1.548513 |
| C93 | C98 | 1.551410 |
| C93 | C100 | 1.514925 |
| C94 | C95 | 1.529347 |
| C95 | H108 | 1.094483 |
| C95 | C103 | 1.482792 |
| C95 | C96 | 1.540433 |
| C96 | C99 | 1.546575 |
| C96 | C97 | 1.531607 |
| C96 | H109 | 1.088550 |
| C97 | H113 | 1.088261 |
| C97 | C98 | 1.538086 |
| C97 | H114 | 1.087179 |
| C98 | H115 | 1.088925 |
| C98 | H116 | 1.090245 |
| C99 | C101 | 1.532217 |
| C99 | C102 | 1.527299 |
| C100 | H119 | 1.087206 |
| C100 | H117 | 1.086763 |
| C100 | H118 | 1.087780 |
| C101 | H122 | 1.088017 |
| C101 | H120 | 1.087531 |
| C101 | H121 | 1.086685 |
| C102 | H124 | 1.087856 |
| C102 | H125 | 1.087434 |
| C102 | H123 | 1.083208 |
| C105 | C106 | 1.404957 |
| C105 | H110 | 1.080314 |
| C106 | H111 | 1.074474 |
| C106 | C107 | 1.369074 |
| C107 | H112 | 1.081153 |
| O126 | C132 | 1.206613 |
| N127 | N129 | 1.332425 |
| N127 | C141 | 1.328552 |
| N128 | C142 | 1.325803 |
| N128 | C141 | 1.342195 |
| N129 | C145 | 1.341549 |
| N129 | C142 | 1.394942 |
| N130 | C143 | 1.312327 |
| N130 | C142 | 1.323234 |
| C131 | C138 | 1.514097 |
| C131 | C136 | 1.552250 |
| C131 | C132 | 1.511179 |
| C131 | C137 | 1.549335 |
| C132 | C133 | 1.523741 |
| C133 | C141 | 1.485532 |
| C133 | H146 | 1.093751 |
| C133 | C134 | 1.544334 |
| C134 | H147 | 1.087735 |
| C134 | C137 | 1.544499 |
| C134 | C135 | 1.531824 |
| C135 | H152 | 1.089185 |
| C135 | H151 | 1.088318 |
| C135 | C136 | 1.537369 |
| C136 | H154 | 1.090529 |
| C136 | H153 | 1.088729 |
| C137 | C140 | 1.527420 |
| C137 | C139 | 1.530320 |
| C138 | H156 | 1.087376 |
| C138 | H157 | 1.087268 |
| C138 | H155 | 1.086550 |
| C139 | H158 | 1.087617 |
| C139 | H159 | 1.086600 |
| C139 | H160 | 1.087694 |
| C140 | H162 | 1.087740 |
| C140 | H163 | 1.087309 |
| C140 | H161 | 1.083678 |
| C143 | C144 | 1.407619 |
| C143 | H148 | 1.080643 |
| C144 | C145 | 1.366354 |
| C144 | H149 | 1.076226 |
| C145 | H150 | 1.078215 |
| O164 | C170 | 1.206415 |
| N165 | C179 | 1.326957 |
| N165 | N167 | 1.326251 |
| N166 | C179 | 1.345467 |
| N166 | C180 | 1.323679 |
| N167 | C180 | 1.393777 |
| N167 | C183 | 1.336660 |
| N168 | C181 | 1.313505 |
| N168 | C180 | 1.323605 |
| C169 | C175 | 1.546880 |
| C169 | C170 | 1.511395 |
| C169 | C176 | 1.514431 |
| C169 | C174 | 1.550944 |
| C170 | C171 | 1.529280 |
| C171 | C179 | 1.481631 |
| C171 | C172 | 1.539196 |
| C171 | H184 | 1.092677 |
| C172 | C173 | 1.531855 |
| C172 | H185 | 1.088422 |
| C172 | C175 | 1.546301 |
| C173 | H190 | 1.087376 |
| C173 | H189 | 1.088442 |
| C173 | C174 | 1.537930 |
| C174 | H191 | 1.088754 |
| C174 | H192 | 1.089485 |
| C175 | C178 | 1.527360 |
| C175 | C177 | 1.532028 |
| C176 | H194 | 1.087081 |
| C176 | H195 | 1.087216 |
| C176 | H193 | 1.086894 |
| C177 | H196 | 1.087413 |
| C177 | H197 | 1.086809 |
| C177 | H198 | 1.087876 |
| C178 | H201 | 1.087314 |
| C178 | H200 | 1.087818 |
| C178 | H199 | 1.083284 |
| C181 | H186 | 1.081005 |
| C181 | C182 | 1.402289 |
| C182 | H187 | 1.075315 |
| C182 | C183 | 1.367390 |
| C183 | H188 | 1.076431 |
| O202 | C208 | 1.208333 |
| N203 | N205 | 1.327833 |
| N203 | C217 | 1.329710 |
| N204 | C218 | 1.322465 |
| N204 | C217 | 1.341921 |
| N205 | C221 | 1.338772 |
| N205 | C218 | 1.397842 |
| N206 | C218 | 1.321305 |
| N206 | C219 | 1.311042 |
| C207 | C213 | 1.548409 |
| C207 | C214 | 1.514125 |
| C207 | C212 | 1.552560 |
| C207 | C208 | 1.507523 |
| C208 | C209 | 1.528080 |
| C209 | H222 | 1.092872 |
| C209 | C210 | 1.541063 |
| C209 | C217 | 1.479768 |
| C210 | H223 | 1.088288 |
| C210 | C211 | 1.530731 |
| C210 | C213 | 1.547158 |
| C211 | H227 | 1.088138 |
| C211 | C212 | 1.537751 |
| C211 | H228 | 1.087825 |
| C212 | H229 | 1.088520 |
| C212 | H230 | 1.089513 |
| C213 | C216 | 1.527227 |
| C213 | C215 | 1.531388 |
| C214 | H231 | 1.086645 |
| C214 | H232 | 1.088407 |
| C214 | H233 | 1.087258 |
| C215 | H235 | 1.086903 |
| C215 | H236 | 1.087703 |
| C215 | H234 | 1.087295 |
| C216 | H237 | 1.083159 |
| C216 | H238 | 1.087704 |
| C216 | H239 | 1.087167 |
| C219 | C220 | 1.405183 |
| C219 | H224 | 1.080097 |
| C220 | C221 | 1.369286 |
| C220 | H225 | 1.075730 |
| C221 | H226 | 1.078892 |
| O240 | C246 | 1.204055 |
| N241 | C255 | 1.331488 |
| N241 | N243 | 1.327631 |
| N242 | C256 | 1.322971 |
| N242 | C255 | 1.343631 |
| N243 | C259 | 1.338841 |
| N243 | C256 | 1.397431 |
| N244 | C256 | 1.319513 |
| N244 | C257 | 1.310730 |
| C245 | C252 | 1.514619 |
| C245 | C250 | 1.550642 |
| C245 | C251 | 1.547475 |
| C245 | C246 | 1.511765 |
| C246 | C247 | 1.537189 |
| C247 | H260 | 1.093617 |
| C247 | C255 | 1.479571 |
| C247 | C248 | 1.535213 |
| C248 | C251 | 1.547609 |
| C248 | C249 | 1.532004 |
| C248 | H261 | 1.088672 |
| C249 | H265 | 1.088306 |
| C249 | H266 | 1.086484 |
| C249 | C250 | 1.537853 |
| C250 | H268 | 1.090351 |
| C250 | H267 | 1.089090 |
| C251 | C254 | 1.527047 |
| C251 | C253 | 1.533093 |
| C252 | H271 | 1.087242 |
| C252 | H270 | 1.087898 |
| C252 | H269 | 1.086865 |
| C253 | H274 | 1.087637 |
| C253 | H272 | 1.087451 |
| C253 | H273 | 1.087239 |
| C254 | H277 | 1.087314 |
| C254 | H275 | 1.083001 |
| C254 | H276 | 1.087026 |
| C257 | H262 | 1.079865 |
| C257 | C258 | 1.404340 |
| C258 | H263 | 1.075587 |
| C258 | C259 | 1.369264 |
| C259 | H264 | 1.078715 |
| O278 | C284 | 1.205740 |
| N279 | C293 | 1.330493 |
| N279 | N281 | 1.325569 |
| N280 | C294 | 1.321368 |
| N280 | C293 | 1.344353 |
| N281 | C294 | 1.400382 |
| N281 | C297 | 1.338337 |
| N282 | C295 | 1.311905 |
| N282 | C294 | 1.322120 |
| C283 | C290 | 1.514877 |
| C283 | C289 | 1.547952 |
| C283 | C284 | 1.509726 |
| C283 | C288 | 1.549964 |
| C284 | C285 | 1.530431 |
| C285 | C286 | 1.540517 |
| C285 | C293 | 1.480573 |
| C285 | H298 | 1.094527 |
| C286 | H299 | 1.088911 |
| C286 | C287 | 1.531885 |
| C286 | C289 | 1.546063 |
| C287 | H304 | 1.087350 |
| C287 | H303 | 1.088487 |
| C287 | C288 | 1.537805 |
| C288 | H305 | 1.089158 |
| C288 | H306 | 1.090183 |
| C289 | C292 | 1.526654 |
| C289 | C291 | 1.532250 |
| C290 | H307 | 1.086785 |
| C290 | H309 | 1.087519 |
| C290 | H308 | 1.087753 |
| C291 | H312 | 1.088018 |
| C291 | H311 | 1.086908 |
| C291 | H310 | 1.087459 |
| C292 | H315 | 1.087271 |
| C292 | H314 | 1.087540 |
| C292 | H313 | 1.083050 |
| C295 | H300 | 1.080513 |
| C295 | C296 | 1.404315 |
| C296 | C297 | 1.369050 |
| C296 | H301 | 1.075363 |
| C297 | H302 | 1.078279 |
| O316 | C322 | 1.206580 |
| N317 | C331 | 1.330949 |
| N317 | N319 | 1.327737 |
| N318 | C332 | 1.322968 |
| N318 | C331 | 1.342431 |
| N319 | C332 | 1.400774 |
| N319 | C335 | 1.337732 |
| N320 | C332 | 1.320440 |
| N320 | C333 | 1.310711 |
| C321 | C328 | 1.514875 |
| C321 | C327 | 1.547924 |
| C321 | C326 | 1.551573 |
| C321 | C322 | 1.510574 |
| C322 | C323 | 1.528773 |
| C323 | C331 | 1.482150 |
| C323 | H336 | 1.093312 |
| C323 | C324 | 1.540937 |
| C324 | C325 | 1.531031 |
| C324 | C327 | 1.546792 |
| C324 | H337 | 1.088697 |
| C325 | H341 | 1.088556 |
| C325 | C326 | 1.537960 |
| C325 | H342 | 1.087433 |
| C326 | H344 | 1.089903 |
| C326 | H343 | 1.088957 |
| C327 | C329 | 1.532050 |
| C327 | C330 | 1.527271 |
| C328 | H345 | 1.086830 |
| C328 | H346 | 1.087748 |
| C328 | H347 | 1.087384 |
| C329 | H350 | 1.087979 |
| C329 | H349 | 1.086576 |
| C329 | H348 | 1.087419 |
| C330 | H353 | 1.087470 |
| C330 | H351 | 1.083146 |
| C330 | H352 | 1.087979 |
| C333 | C334 | 1.405201 |
| C333 | H338 | 1.080448 |
| C334 | C335 | 1.368259 |
| C334 | H339 | 1.075458 |
| C335 | H340 | 1.078262 |
| O354 | C360 | 1.205421 |
| N355 | N357 | 1.328450 |
| N355 | C369 | 1.332932 |
| N356 | C370 | 1.319786 |
| N356 | C369 | 1.342096 |
| N357 | C370 | 1.404594 |
| N357 | C373 | 1.339472 |
| N358 | C370 | 1.320832 |
| N358 | C371 | 1.310657 |
| C359 | C366 | 1.514690 |
| C359 | C365 | 1.547387 |
| C359 | C360 | 1.508998 |
| C359 | C364 | 1.551761 |
| C360 | C361 | 1.531821 |
| C361 | C369 | 1.480599 |
| C361 | H374 | 1.092794 |
| C361 | C362 | 1.539110 |
| C362 | H375 | 1.088646 |
| C362 | C363 | 1.531102 |
| C362 | C365 | 1.547497 |
| C363 | H379 | 1.088179 |
| C363 | C364 | 1.538078 |
| C363 | H380 | 1.086941 |
| C364 | H382 | 1.090334 |
| C364 | H381 | 1.088947 |
| C365 | C367 | 1.531898 |
| C365 | C368 | 1.526611 |
| C366 | H384 | 1.087834 |
| C366 | H383 | 1.086860 |
| C366 | H385 | 1.087237 |
| C367 | H388 | 1.087670 |
| C367 | H387 | 1.086087 |
| C367 | H386 | 1.087329 |
| C368 | H390 | 1.087679 |
| C368 | H391 | 1.087398 |
| C368 | H389 | 1.083030 |
| C371 | H376 | 1.080291 |
| C371 | C372 | 1.405345 |
| C372 | H377 | 1.075749 |
| C372 | C373 | 1.370625 |
| C373 | H378 | 1.082158 |
| O392 | C398 | 1.204850 |
| N393 | N395 | 1.324407 |
| N393 | C407 | 1.331956 |
| N394 | C407 | 1.341810 |
| N394 | C408 | 1.319897 |
| N395 | C411 | 1.337944 |
| N395 | C408 | 1.404658 |
| N396 | C409 | 1.311377 |
| N396 | C408 | 1.320158 |
| C397 | C402 | 1.552145 |
| C397 | C403 | 1.547523 |
| C397 | C398 | 1.508012 |
| C397 | C404 | 1.513940 |
| C398 | C399 | 1.538057 |
| C399 | H412 | 1.093740 |
| C399 | C400 | 1.534063 |
| C399 | C407 | 1.480463 |
| C400 | H413 | 1.088527 |
| C400 | C403 | 1.548112 |
| C400 | C401 | 1.531692 |
| C401 | C402 | 1.538068 |
| C401 | H417 | 1.088270 |
| C401 | H418 | 1.086575 |
| C402 | H419 | 1.088964 |
| C402 | H420 | 1.090573 |
| C403 | C406 | 1.526185 |
| C403 | C405 | 1.532159 |
| C404 | H422 | 1.087474 |
| C404 | H421 | 1.086530 |
| C404 | H423 | 1.087126 |
| C405 | H425 | 1.086610 |
| C405 | H424 | 1.087366 |
| C405 | H426 | 1.087820 |
| C406 | H428 | 1.087720 |
| C406 | H427 | 1.082990 |
| C406 | H429 | 1.087014 |
| C409 | C410 | 1.404193 |
| C409 | H414 | 1.080501 |
| C410 | H415 | 1.074849 |
| C410 | C411 | 1.369886 |
| C411 | H416 | 1.080784 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -11559.44083912 | Eh |
| Nuclear Repulsion | 81583.38206341 | Eh |
| Electronic Energy | -93142.82290253 | Eh |
| One Electron Energy | -178560.61713851 | Eh |
| Two Electron Energy | 85417.79423597 | Eh |
| Potential Energy | -23078.48621177 | Eh |
| Kinetic Energy | 11519.04537265 | Eh |
| Virial Ratio | 2.00350684 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -52.17524 | 56.12771 | 3.95247 |
| y | 22.57153 | -18.68508 | 3.88645 |
| z | 40.32728 | -35.81617 | 4.51110 |
| μ [Debye] | 18.16569 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -11559.44083912 | Eh |
| Final Single Point Energy | -11560.75914412 | |
| Nuclear Repulsion | 81583.38206341 | Eh |
Report data
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