GENERAL INFO
| Title: | 2c-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/311698 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Phung, Quan |
| Formula: | C216H224F16Au8N16Pt |
| Calculation type: | Geometry optimization |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Au1 | Au2 | 2.995174 |
| Au1 | Au244 | 2.875226 |
| Au1 | Pt481 | 2.677092 |
| Au1 | C5 | 2.065720 |
| Au2 | Au3 | 2.882883 |
| Au2 | Pt481 | 2.674480 |
| Au2 | C60 | 2.065069 |
| Au3 | Au4 | 2.992186 |
| Au3 | Pt481 | 2.676696 |
| Au3 | C115 | 2.065391 |
| Au4 | Au241 | 2.876379 |
| Au4 | Pt481 | 2.676384 |
| Au4 | C170 | 2.064280 |
| C5 | N234 | 1.365190 |
| C5 | N233 | 1.359929 |
| C6 | C13 | 1.408175 |
| C6 | C7 | 1.397095 |
| C6 | N233 | 1.393433 |
| C7 | C9 | 1.387089 |
| C7 | H8 | 1.087069 |
| C9 | C10 | 1.409315 |
| C9 | F225 | 1.336447 |
| C10 | C11 | 1.388704 |
| C10 | F226 | 1.332917 |
| C11 | C13 | 1.398619 |
| C11 | H12 | 1.087276 |
| C13 | N234 | 1.395282 |
| C14 | C17 | 1.512935 |
| C14 | N233 | 1.467181 |
| C14 | H15 | 1.098485 |
| C14 | H16 | 1.093807 |
| C17 | C18 | 1.413750 |
| C17 | C24 | 1.409537 |
| C18 | C25 | 1.508812 |
| C18 | C19 | 1.399185 |
| C19 | C21 | 1.400018 |
| C19 | H20 | 1.093461 |
| C21 | C29 | 1.506421 |
| C21 | C22 | 1.398025 |
| C22 | C24 | 1.401469 |
| C22 | H23 | 1.093902 |
| C24 | C33 | 1.503929 |
| C25 | H26 | 1.101369 |
| C25 | H27 | 1.099770 |
| C25 | H28 | 1.098126 |
| C29 | H32 | 1.103486 |
| C29 | H30 | 1.101404 |
| C29 | H31 | 1.099894 |
| C33 | H36 | 1.099722 |
| C33 | H34 | 1.099587 |
| C33 | H35 | 1.095521 |
| C37 | C40 | 1.512949 |
| C37 | N234 | 1.469332 |
| C37 | H38 | 1.101070 |
| C37 | H39 | 1.096942 |
| C40 | C41 | 1.414115 |
| C40 | C47 | 1.410122 |
| C41 | C48 | 1.509461 |
| C41 | C42 | 1.399321 |
| C42 | C44 | 1.399455 |
| C42 | H43 | 1.093436 |
| C44 | C52 | 1.505971 |
| C44 | C45 | 1.397698 |
| C45 | C47 | 1.400622 |
| C45 | H46 | 1.092584 |
| C47 | C56 | 1.505739 |
| C48 | H49 | 1.102620 |
| C48 | H50 | 1.098497 |
| C48 | H51 | 1.097692 |
| C52 | H53 | 1.101998 |
| C52 | H55 | 1.101542 |
| C52 | H54 | 1.099615 |
| C56 | H58 | 1.101138 |
| C56 | H59 | 1.099929 |
| C56 | H57 | 1.098041 |
| C60 | N236 | 1.365158 |
| C60 | N235 | 1.360136 |
| C61 | C68 | 1.408514 |
| C61 | C62 | 1.396862 |
| C61 | N235 | 1.393154 |
| C62 | C64 | 1.386571 |
| C62 | H63 | 1.086770 |
| C64 | C65 | 1.408963 |
| C64 | F227 | 1.336656 |
| C65 | C66 | 1.388881 |
| C65 | F228 | 1.332763 |
| C66 | C68 | 1.398593 |
| C66 | H67 | 1.087413 |
| C68 | N236 | 1.395772 |
| C69 | C72 | 1.513267 |
| C69 | N235 | 1.467737 |
| C69 | H70 | 1.098928 |
| C69 | H71 | 1.094100 |
| C72 | C73 | 1.411880 |
| C72 | C79 | 1.411425 |
| C73 | C80 | 1.504044 |
| C73 | C74 | 1.398958 |
| C74 | C76 | 1.400358 |
| C74 | H75 | 1.094165 |
| C76 | C84 | 1.506202 |
| C76 | C77 | 1.397462 |
| C77 | C79 | 1.401452 |
| C77 | H78 | 1.093140 |
| C79 | C88 | 1.508288 |
| C80 | H82 | 1.100158 |
| C80 | H81 | 1.099379 |
| C80 | H83 | 1.095850 |
| C84 | H85 | 1.103055 |
| C84 | H87 | 1.102119 |
| C84 | H86 | 1.099565 |
| C88 | H91 | 1.101151 |
| C88 | H89 | 1.099316 |
| C88 | H90 | 1.097976 |
| C92 | C95 | 1.512727 |
| C92 | N236 | 1.469555 |
| C92 | H93 | 1.100955 |
| C92 | H94 | 1.097321 |
| C95 | C96 | 1.414383 |
| C95 | C102 | 1.409111 |
| C96 | C103 | 1.509485 |
| C96 | C97 | 1.398775 |
| C97 | C99 | 1.400175 |
| C97 | H98 | 1.093471 |
| C99 | C107 | 1.505904 |
| C99 | C100 | 1.397281 |
| C100 | C102 | 1.400987 |
| C100 | H101 | 1.092694 |
| C102 | C111 | 1.505395 |
| C103 | H106 | 1.102229 |
| C103 | H104 | 1.098423 |
| C103 | H105 | 1.097948 |
| C107 | H110 | 1.102176 |
| C107 | H109 | 1.101481 |
| C107 | H108 | 1.099588 |
| C111 | H113 | 1.101196 |
| C111 | H114 | 1.099815 |
| C111 | H112 | 1.098023 |
| C115 | N238 | 1.364999 |
| C115 | N237 | 1.360148 |
| C116 | C123 | 1.408343 |
| C116 | C117 | 1.397224 |
| C116 | N237 | 1.393636 |
| C117 | C119 | 1.387220 |
| C117 | H118 | 1.087061 |
| C119 | C120 | 1.409302 |
| C119 | F229 | 1.336481 |
| C120 | C121 | 1.388660 |
| C120 | F230 | 1.332848 |
| C121 | C123 | 1.398444 |
| C121 | H122 | 1.087311 |
| C123 | N238 | 1.394891 |
| C124 | C127 | 1.512555 |
| C124 | N237 | 1.467676 |
| C124 | H126 | 1.098590 |
| C124 | H125 | 1.093701 |
| C127 | C128 | 1.413537 |
| C127 | C134 | 1.409570 |
| C128 | C135 | 1.508487 |
| C128 | C129 | 1.399022 |
| C129 | C131 | 1.399932 |
| C129 | H130 | 1.093451 |
| C131 | C139 | 1.506285 |
| C131 | C132 | 1.398114 |
| C132 | C134 | 1.401452 |
| C132 | H133 | 1.093889 |
| C134 | C143 | 1.504106 |
| C135 | H137 | 1.101248 |
| C135 | H138 | 1.099751 |
| C135 | H136 | 1.098021 |
| C139 | H140 | 1.104158 |
| C139 | H142 | 1.101066 |
| C139 | H141 | 1.099684 |
| C143 | H144 | 1.099916 |
| C143 | H145 | 1.099600 |
| C143 | H146 | 1.095833 |
| C147 | C150 | 1.513530 |
| C147 | N238 | 1.468664 |
| C147 | H148 | 1.100936 |
| C147 | H149 | 1.097032 |
| C150 | C157 | 1.414287 |
| C150 | C151 | 1.409130 |
| C151 | C158 | 1.505336 |
| C151 | C152 | 1.401220 |
| C152 | C154 | 1.397325 |
| C152 | H153 | 1.092595 |
| C154 | C162 | 1.506007 |
| C154 | C155 | 1.399991 |
| C155 | C157 | 1.398534 |
| C155 | H156 | 1.093315 |
| C157 | C166 | 1.508785 |
| C158 | H161 | 1.101086 |
| C158 | H159 | 1.099949 |
| C158 | H160 | 1.097866 |
| C162 | H165 | 1.102182 |
| C162 | H164 | 1.101529 |
| C162 | H163 | 1.099653 |
| C166 | H169 | 1.101631 |
| C166 | H167 | 1.098430 |
| C166 | H168 | 1.098350 |
| C170 | N239 | 1.364989 |
| C170 | N240 | 1.360129 |
| C171 | C178 | 1.408500 |
| C171 | C172 | 1.398525 |
| C171 | N239 | 1.395654 |
| C172 | C174 | 1.388864 |
| C172 | H173 | 1.087405 |
| C174 | C175 | 1.408954 |
| C174 | F231 | 1.332725 |
| C175 | C176 | 1.386597 |
| C175 | F232 | 1.336617 |
| C176 | C178 | 1.396854 |
| C176 | H177 | 1.086730 |
| C178 | N240 | 1.393215 |
| C179 | C182 | 1.512817 |
| C179 | N239 | 1.469305 |
| C179 | H180 | 1.100943 |
| C179 | H181 | 1.097309 |
| C182 | C189 | 1.414329 |
| C182 | C183 | 1.409180 |
| C183 | C190 | 1.505414 |
| C183 | C184 | 1.400999 |
| C184 | C186 | 1.397299 |
| C184 | H185 | 1.092710 |
| C186 | C194 | 1.505914 |
| C186 | C187 | 1.400135 |
| C187 | C189 | 1.398760 |
| C187 | H188 | 1.093474 |
| C189 | C198 | 1.509491 |
| C190 | H191 | 1.101036 |
| C190 | H192 | 1.099931 |
| C190 | H193 | 1.098019 |
| C194 | H197 | 1.102194 |
| C194 | H196 | 1.101465 |
| C194 | H195 | 1.099595 |
| C198 | H201 | 1.102419 |
| C198 | H199 | 1.098450 |
| C198 | H200 | 1.097892 |
| C202 | C205 | 1.513374 |
| C202 | N240 | 1.467824 |
| C202 | H204 | 1.098989 |
| C202 | H203 | 1.094087 |
| C205 | C206 | 1.413680 |
| C205 | C212 | 1.409866 |
| C206 | C213 | 1.508292 |
| C206 | C207 | 1.399211 |
| C207 | C209 | 1.399722 |
| C207 | H208 | 1.093454 |
| C209 | C217 | 1.506092 |
| C209 | C210 | 1.398142 |
| C210 | C212 | 1.401369 |
| C210 | H211 | 1.093873 |
| C212 | C221 | 1.503980 |
| C213 | H216 | 1.101146 |
| C213 | H214 | 1.099208 |
| C213 | H215 | 1.097954 |
| C217 | H219 | 1.104135 |
| C217 | H218 | 1.100904 |
| C217 | H220 | 1.099752 |
| C221 | H224 | 1.100046 |
| C221 | H223 | 1.099306 |
| C221 | H222 | 1.095778 |
| Au241 | Au242 | 3.000454 |
| Au241 | Pt481 | 2.675970 |
| Au241 | C245 | 2.065498 |
| Au242 | Au243 | 2.876351 |
| Au242 | Pt481 | 2.676411 |
| Au242 | C300 | 2.065059 |
| Au243 | Au244 | 2.998304 |
| Au243 | Pt481 | 2.675811 |
| Au243 | C355 | 2.064711 |
| Au244 | Pt481 | 2.675410 |
| Au244 | C410 | 2.064740 |
| C245 | N474 | 1.365246 |
| C245 | N473 | 1.360079 |
| C246 | C253 | 1.408069 |
| C246 | C247 | 1.397095 |
| C246 | N473 | 1.393589 |
| C247 | C249 | 1.387152 |
| C247 | H248 | 1.087050 |
| C249 | C250 | 1.409369 |
| C249 | F465 | 1.336439 |
| C250 | C251 | 1.388725 |
| C250 | F466 | 1.332823 |
| C251 | C253 | 1.398445 |
| C251 | H252 | 1.087373 |
| C253 | N474 | 1.395199 |
| C254 | C257 | 1.512964 |
| C254 | N473 | 1.467491 |
| C254 | H255 | 1.098530 |
| C254 | H256 | 1.093784 |
| C257 | C258 | 1.413674 |
| C257 | C264 | 1.409612 |
| C258 | C265 | 1.508672 |
| C258 | C259 | 1.399185 |
| C259 | C261 | 1.399797 |
| C259 | H260 | 1.093447 |
| C261 | C269 | 1.506220 |
| C261 | C262 | 1.398109 |
| C262 | C264 | 1.401477 |
| C262 | H263 | 1.093917 |
| C264 | C273 | 1.503819 |
| C265 | H266 | 1.101208 |
| C265 | H267 | 1.099810 |
| C265 | H268 | 1.098156 |
| C269 | H270 | 1.104211 |
| C269 | H272 | 1.100992 |
| C269 | H271 | 1.099735 |
| C273 | H276 | 1.099754 |
| C273 | H274 | 1.099480 |
| C273 | H275 | 1.095436 |
| C277 | C280 | 1.513444 |
| C277 | N474 | 1.469226 |
| C277 | H278 | 1.101096 |
| C277 | H279 | 1.097324 |
| C280 | C281 | 1.414300 |
| C280 | C287 | 1.409276 |
| C281 | C288 | 1.508967 |
| C281 | C282 | 1.398737 |
| C282 | C284 | 1.399914 |
| C282 | H283 | 1.093327 |
| C284 | C292 | 1.505991 |
| C284 | C285 | 1.397337 |
| C285 | C287 | 1.401061 |
| C285 | H286 | 1.092585 |
| C287 | C296 | 1.505384 |
| C288 | H289 | 1.101895 |
| C288 | H290 | 1.098481 |
| C288 | H291 | 1.098304 |
| C292 | H293 | 1.102126 |
| C292 | H295 | 1.101540 |
| C292 | H294 | 1.099645 |
| C296 | H298 | 1.100989 |
| C296 | H299 | 1.100014 |
| C296 | H297 | 1.097895 |
| C300 | N476 | 1.365083 |
| C300 | N475 | 1.360254 |
| C301 | C308 | 1.408512 |
| C301 | C302 | 1.396879 |
| C301 | N475 | 1.393217 |
| C302 | C304 | 1.386610 |
| C302 | H303 | 1.086761 |
| C304 | C305 | 1.408946 |
| C304 | F467 | 1.336660 |
| C305 | C306 | 1.388881 |
| C305 | F468 | 1.332752 |
| C306 | C308 | 1.398518 |
| C306 | H307 | 1.087416 |
| C308 | N476 | 1.395649 |
| C309 | C312 | 1.513309 |
| C309 | N475 | 1.467899 |
| C309 | H310 | 1.099070 |
| C309 | H311 | 1.094072 |
| C312 | C313 | 1.411966 |
| C312 | C319 | 1.411486 |
| C313 | C320 | 1.503996 |
| C313 | C314 | 1.399013 |
| C314 | C316 | 1.400393 |
| C314 | H315 | 1.094164 |
| C316 | C324 | 1.506189 |
| C316 | C317 | 1.397410 |
| C317 | C319 | 1.401482 |
| C317 | H318 | 1.093136 |
| C319 | C328 | 1.508264 |
| C320 | H322 | 1.100201 |
| C320 | H321 | 1.099358 |
| C320 | H323 | 1.095840 |
| C324 | H325 | 1.103084 |
| C324 | H327 | 1.102066 |
| C324 | H326 | 1.099576 |
| C328 | H331 | 1.101151 |
| C328 | H329 | 1.099188 |
| C328 | H330 | 1.097942 |
| C332 | C335 | 1.512810 |
| C332 | N476 | 1.469324 |
| C332 | H333 | 1.100907 |
| C332 | H334 | 1.097341 |
| C335 | C336 | 1.414386 |
| C335 | C342 | 1.409160 |
| C336 | C343 | 1.509625 |
| C336 | C337 | 1.398797 |
| C337 | C339 | 1.400155 |
| C337 | H338 | 1.093473 |
| C339 | C347 | 1.505926 |
| C339 | C340 | 1.397288 |
| C340 | C342 | 1.400972 |
| C340 | H341 | 1.092717 |
| C342 | C351 | 1.505344 |
| C343 | H346 | 1.102367 |
| C343 | H344 | 1.098449 |
| C343 | H345 | 1.098018 |
| C347 | H350 | 1.102204 |
| C347 | H349 | 1.101436 |
| C347 | H348 | 1.099597 |
| C351 | H353 | 1.101177 |
| C351 | H354 | 1.099782 |
| C351 | H352 | 1.098044 |
| C355 | N478 | 1.365306 |
| C355 | N477 | 1.359987 |
| C356 | C363 | 1.408116 |
| C356 | C357 | 1.397075 |
| C356 | N477 | 1.393504 |
| C357 | C359 | 1.387137 |
| C357 | H358 | 1.087070 |
| C359 | C360 | 1.409377 |
| C359 | F469 | 1.336413 |
| C360 | C361 | 1.388758 |
| C360 | F470 | 1.332853 |
| C361 | C363 | 1.398483 |
| C361 | H362 | 1.087345 |
| C363 | N478 | 1.395207 |
| C364 | C367 | 1.512935 |
| C364 | N477 | 1.467489 |
| C364 | H366 | 1.098559 |
| C364 | H365 | 1.093784 |
| C367 | C368 | 1.413717 |
| C367 | C374 | 1.409631 |
| C368 | C375 | 1.508850 |
| C368 | C369 | 1.399166 |
| C369 | C371 | 1.399820 |
| C369 | H370 | 1.093437 |
| C371 | C379 | 1.506237 |
| C371 | C372 | 1.398069 |
| C372 | C374 | 1.401472 |
| C372 | H373 | 1.093917 |
| C374 | C383 | 1.503927 |
| C375 | H377 | 1.101377 |
| C375 | H378 | 1.099795 |
| C375 | H376 | 1.098058 |
| C379 | H380 | 1.104204 |
| C379 | H382 | 1.101009 |
| C379 | H381 | 1.099726 |
| C383 | H384 | 1.099818 |
| C383 | H385 | 1.099437 |
| C383 | H386 | 1.095518 |
| C387 | C390 | 1.513415 |
| C387 | N478 | 1.469326 |
| C387 | H388 | 1.101010 |
| C387 | H389 | 1.097227 |
| C390 | C397 | 1.414270 |
| C390 | C391 | 1.409342 |
| C391 | C398 | 1.505310 |
| C391 | C392 | 1.401059 |
| C392 | C394 | 1.397379 |
| C392 | H393 | 1.092639 |
| C394 | C402 | 1.506009 |
| C394 | C395 | 1.399866 |
| C395 | C397 | 1.398760 |
| C395 | H396 | 1.093324 |
| C397 | C406 | 1.509002 |
| C398 | H401 | 1.100957 |
| C398 | H399 | 1.100039 |
| C398 | H400 | 1.097843 |
| C402 | H405 | 1.102180 |
| C402 | H404 | 1.101483 |
| C402 | H403 | 1.099660 |
| C406 | H409 | 1.101945 |
| C406 | H407 | 1.098426 |
| C406 | H408 | 1.098059 |
| C410 | N479 | 1.365017 |
| C410 | N480 | 1.360157 |
| C411 | C418 | 1.408571 |
| C411 | C412 | 1.398554 |
| C411 | N479 | 1.395727 |
| C412 | C414 | 1.388902 |
| C412 | H413 | 1.087419 |
| C414 | C415 | 1.408961 |
| C414 | F471 | 1.332744 |
| C415 | C416 | 1.386590 |
| C415 | F472 | 1.336647 |
| C416 | C418 | 1.396876 |
| C416 | H417 | 1.086761 |
| C418 | N480 | 1.393146 |
| C419 | C422 | 1.512643 |
| C419 | N479 | 1.469415 |
| C419 | H420 | 1.100883 |
| C419 | H421 | 1.097295 |
| C422 | C429 | 1.414379 |
| C422 | C423 | 1.409098 |
| C423 | C430 | 1.505378 |
| C423 | C424 | 1.400984 |
| C424 | C426 | 1.397278 |
| C424 | H425 | 1.092704 |
| C426 | C434 | 1.505906 |
| C426 | C427 | 1.400210 |
| C427 | C429 | 1.398752 |
| C427 | H428 | 1.093479 |
| C429 | C438 | 1.509560 |
| C430 | H431 | 1.101219 |
| C430 | H432 | 1.099743 |
| C430 | H433 | 1.098068 |
| C434 | H437 | 1.102173 |
| C434 | H436 | 1.101475 |
| C434 | H435 | 1.099594 |
| C438 | H441 | 1.102287 |
| C438 | H439 | 1.098422 |
| C438 | H440 | 1.098008 |
| C442 | C445 | 1.513464 |
| C442 | N480 | 1.467774 |
| C442 | H444 | 1.099058 |
| C442 | H443 | 1.094121 |
| C445 | C446 | 1.413751 |
| C445 | C452 | 1.409849 |
| C446 | C453 | 1.508212 |
| C446 | C447 | 1.399220 |
| C447 | C449 | 1.399725 |
| C447 | H448 | 1.093453 |
| C449 | C457 | 1.506092 |
| C449 | C450 | 1.398153 |
| C450 | C452 | 1.401372 |
| C450 | H451 | 1.093868 |
| C452 | C461 | 1.504019 |
| C453 | H456 | 1.101141 |
| C453 | H454 | 1.099253 |
| C453 | H455 | 1.097870 |
| C457 | H459 | 1.104146 |
| C457 | H458 | 1.100898 |
| C457 | H460 | 1.099753 |
| C461 | H464 | 1.100269 |
| C461 | H463 | 1.099330 |
| C461 | H462 | 1.095921 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -12030.20470998 | Eh |
| Nuclear Repulsion | 119821.10793229 | Eh |
| Electronic Energy | -131851.31264227 | Eh |
| One Electron Energy | -255978.17812271 | Eh |
| Two Electron Energy | 124126.86548044 | Eh |
| Potential Energy | -23153.17347033 | Eh |
| Kinetic Energy | 11122.96876035 | Eh |
| Virial Ratio | 2.08156419 | |
| Dispersion correction | -1.830804286 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.25842 | 16.20864 | -0.04978 |
| y | -5.55792 | 5.51440 | -0.04352 |
| z | -0.79885 | 0.80384 | 0.00500 |
| μ [Debye] | 0.16854 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -12030.20470998 | Eh |
| Final Single Point Energy | -12032.03107969 | |
| Nuclear Repulsion | 119821.10793229 | Eh |
| Dispersion correction | -1.830804286 | Eh |
Report data
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