GENERAL INFO
| Title: | /Camphor-based/FABGIY Cu-i_FABGIY |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330706 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C134H190Br10CuN4O10 |
| 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 | N29 | 2.031341 |
| Cu1 | N4 | 2.016890 |
| C2 | N15 | 1.166936 |
| N3 | C5 | 1.333840 |
| N3 | C9 | 1.356325 |
| N4 | C10 | 1.334156 |
| N4 | C14 | 1.332962 |
| C5 | C6 | 1.382176 |
| C5 | H16 | 1.079926 |
| C6 | C7 | 1.386140 |
| C6 | H17 | 1.079685 |
| C7 | H18 | 1.080497 |
| C7 | C8 | 1.383188 |
| C8 | C9 | 1.387124 |
| C8 | H19 | 1.079288 |
| C9 | C10 | 1.465844 |
| C10 | C11 | 1.388251 |
| C11 | H20 | 1.079128 |
| C11 | C12 | 1.387924 |
| C12 | H22 | 1.080285 |
| C12 | C13 | 1.386000 |
| C13 | C14 | 1.389515 |
| C13 | H21 | 1.078954 |
| C14 | C30 | 1.465842 |
| C23 | C24 | 1.385194 |
| C23 | C28 | 1.383275 |
| C23 | H26 | 1.080472 |
| C24 | H27 | 1.079690 |
| C24 | C25 | 1.382480 |
| C25 | N29 | 1.332201 |
| C25 | H32 | 1.079839 |
| C28 | H31 | 1.078898 |
| C28 | C30 | 1.387139 |
| N29 | C30 | 1.355575 |
| H33 | C34 | 1.086251 |
| C34 | H37 | 1.098813 |
| C34 | C36 | 1.468562 |
| C34 | H35 | 1.086132 |
| C36 | H38 | 1.080089 |
| C36 | C40 | 1.406938 |
| H39 | C41 | 1.078722 |
| C40 | C41 | 1.414316 |
| C40 | C43 | 1.413746 |
| C41 | C44 | 1.374417 |
| H42 | C43 | 1.080890 |
| C43 | C46 | 1.376246 |
| C44 | H45 | 1.080839 |
| C44 | C47 | 1.395204 |
| C46 | C47 | 1.391378 |
| C46 | H48 | 1.080575 |
| C47 | H49 | 1.081269 |
| Br50 | C60 | 1.945652 |
| O51 | C53 | 1.206354 |
| C52 | C58 | 1.548731 |
| C52 | C61 | 1.514075 |
| C52 | C57 | 1.552045 |
| C52 | C53 | 1.523503 |
| C53 | C54 | 1.518230 |
| C54 | H63 | 1.094513 |
| C54 | C62 | 1.527173 |
| C54 | C55 | 1.534259 |
| C55 | H64 | 1.087237 |
| C55 | C56 | 1.533795 |
| C55 | C58 | 1.544801 |
| C56 | H66 | 1.086634 |
| C56 | H65 | 1.090041 |
| C56 | C57 | 1.539114 |
| C57 | H67 | 1.090866 |
| C57 | H68 | 1.090389 |
| C58 | C60 | 1.524252 |
| C58 | C59 | 1.528242 |
| C59 | H70 | 1.087861 |
| C59 | H69 | 1.085756 |
| C59 | H71 | 1.088972 |
| C60 | H73 | 1.086057 |
| C60 | H72 | 1.089792 |
| C61 | H74 | 1.087476 |
| C61 | H76 | 1.088286 |
| C61 | H75 | 1.088500 |
| C62 | H78 | 1.086548 |
| C62 | H77 | 1.085147 |
| C62 | H79 | 1.087545 |
| Br80 | C90 | 1.971704 |
| O81 | C83 | 1.209416 |
| C82 | C88 | 1.549591 |
| C82 | C91 | 1.513671 |
| C82 | C87 | 1.552496 |
| C82 | C83 | 1.515305 |
| C83 | C84 | 1.510087 |
| C84 | H93 | 1.094552 |
| C84 | C85 | 1.536823 |
| C84 | C92 | 1.527866 |
| C85 | C88 | 1.546150 |
| C85 | H94 | 1.088771 |
| C85 | C86 | 1.533189 |
| C86 | C87 | 1.537824 |
| C86 | H95 | 1.089614 |
| C86 | H96 | 1.086507 |
| C87 | H97 | 1.090306 |
| C87 | H98 | 1.089467 |
| C88 | C90 | 1.524291 |
| C88 | C89 | 1.529072 |
| C89 | H99 | 1.085386 |
| C89 | H100 | 1.088770 |
| C89 | H101 | 1.089034 |
| C90 | H103 | 1.085210 |
| C90 | H102 | 1.089046 |
| C91 | H106 | 1.087787 |
| C91 | H104 | 1.087895 |
| C91 | H105 | 1.087465 |
| C92 | H109 | 1.087927 |
| C92 | H107 | 1.086858 |
| C92 | H108 | 1.087182 |
| Br110 | C120 | 1.974528 |
| O111 | C113 | 1.209050 |
| C112 | C113 | 1.519141 |
| C112 | C118 | 1.550384 |
| C112 | C121 | 1.514059 |
| C112 | C117 | 1.552173 |
| C113 | C114 | 1.512771 |
| C114 | C122 | 1.526486 |
| C114 | C115 | 1.537664 |
| C114 | H123 | 1.093672 |
| C115 | C116 | 1.532305 |
| C115 | C118 | 1.545451 |
| C115 | H124 | 1.088288 |
| C116 | H126 | 1.087241 |
| C116 | H125 | 1.089884 |
| C116 | C117 | 1.539432 |
| C117 | H128 | 1.089316 |
| C117 | H127 | 1.089926 |
| C118 | C120 | 1.521770 |
| C118 | C119 | 1.531898 |
| C119 | H129 | 1.085795 |
| C119 | H131 | 1.088088 |
| C119 | H130 | 1.088346 |
| C120 | H132 | 1.088933 |
| C120 | H133 | 1.085240 |
| C121 | H135 | 1.086641 |
| C121 | H134 | 1.086804 |
| C121 | H136 | 1.087048 |
| C122 | H137 | 1.087039 |
| C122 | H138 | 1.086255 |
| C122 | H139 | 1.086415 |
| Br140 | C150 | 1.923446 |
| O141 | C143 | 1.206473 |
| C142 | C151 | 1.514558 |
| C142 | C143 | 1.524035 |
| C142 | C148 | 1.549414 |
| C142 | C147 | 1.550684 |
| C143 | C144 | 1.518136 |
| C144 | C152 | 1.527001 |
| C144 | C145 | 1.537805 |
| C144 | H153 | 1.094886 |
| C145 | H154 | 1.088298 |
| C145 | C148 | 1.545373 |
| C145 | C146 | 1.533415 |
| C146 | C147 | 1.538489 |
| C146 | H156 | 1.086956 |
| C146 | H155 | 1.089118 |
| C147 | H157 | 1.090821 |
| C147 | H158 | 1.090481 |
| C148 | C149 | 1.532357 |
| C148 | C150 | 1.521745 |
| C149 | H160 | 1.088412 |
| C149 | H161 | 1.089188 |
| C149 | H159 | 1.086121 |
| C150 | H162 | 1.089522 |
| C150 | H163 | 1.085871 |
| C151 | H164 | 1.087749 |
| C151 | H165 | 1.088416 |
| C151 | H166 | 1.088266 |
| C152 | H169 | 1.086762 |
| C152 | H168 | 1.086930 |
| C152 | H167 | 1.086676 |
| Br170 | C180 | 1.941905 |
| O171 | C173 | 1.207907 |
| C172 | C177 | 1.552267 |
| C172 | C181 | 1.514174 |
| C172 | C173 | 1.521746 |
| C172 | C178 | 1.549299 |
| C173 | C174 | 1.512580 |
| C174 | C182 | 1.526888 |
| C174 | C175 | 1.537032 |
| C174 | H183 | 1.093120 |
| C175 | C176 | 1.533589 |
| C175 | H184 | 1.088157 |
| C175 | C178 | 1.546565 |
| C176 | H185 | 1.090245 |
| C176 | C177 | 1.539835 |
| C176 | H186 | 1.086787 |
| C177 | H188 | 1.090687 |
| C177 | H187 | 1.091018 |
| C178 | C180 | 1.523649 |
| C178 | C179 | 1.529506 |
| C179 | H190 | 1.088424 |
| C179 | H189 | 1.085323 |
| C179 | H191 | 1.089567 |
| C180 | H193 | 1.085865 |
| C180 | H192 | 1.090052 |
| C181 | H195 | 1.088425 |
| C181 | H196 | 1.088298 |
| C181 | H194 | 1.087875 |
| C182 | H197 | 1.086310 |
| C182 | H198 | 1.086704 |
| C182 | H199 | 1.086336 |
| Br200 | C210 | 1.967900 |
| O201 | C203 | 1.208967 |
| C202 | C207 | 1.552530 |
| C202 | C208 | 1.548515 |
| C202 | C211 | 1.511674 |
| C202 | C203 | 1.513590 |
| C203 | C204 | 1.512979 |
| C204 | C205 | 1.538078 |
| C204 | C212 | 1.526657 |
| C204 | H213 | 1.094201 |
| C205 | C206 | 1.533118 |
| C205 | H214 | 1.088908 |
| C205 | C208 | 1.546895 |
| C206 | H216 | 1.087107 |
| C206 | C207 | 1.537513 |
| C206 | H215 | 1.089537 |
| C207 | H217 | 1.091157 |
| C207 | H218 | 1.089136 |
| C208 | C210 | 1.524065 |
| C208 | C209 | 1.528446 |
| C209 | H219 | 1.085535 |
| C209 | H221 | 1.088902 |
| C209 | H220 | 1.088953 |
| C210 | H222 | 1.088862 |
| C210 | H223 | 1.084911 |
| C211 | H226 | 1.090059 |
| C211 | H225 | 1.087462 |
| C211 | H224 | 1.087809 |
| C212 | H228 | 1.086341 |
| C212 | H229 | 1.087119 |
| C212 | H227 | 1.086999 |
| Br230 | C240 | 1.944908 |
| O231 | C233 | 1.205724 |
| C232 | C237 | 1.550594 |
| C232 | C241 | 1.514467 |
| C232 | C233 | 1.522688 |
| C232 | C238 | 1.549299 |
| C233 | C234 | 1.518333 |
| C234 | C235 | 1.538451 |
| C234 | H243 | 1.092775 |
| C234 | C242 | 1.529158 |
| C235 | C236 | 1.533055 |
| C235 | C238 | 1.546225 |
| C235 | H244 | 1.088368 |
| C236 | C237 | 1.540055 |
| C236 | H245 | 1.090373 |
| C236 | H246 | 1.086480 |
| C237 | H248 | 1.090698 |
| C237 | H247 | 1.090798 |
| C238 | C239 | 1.532159 |
| C238 | C240 | 1.521145 |
| C239 | H250 | 1.088514 |
| C239 | H251 | 1.088851 |
| C239 | H249 | 1.086356 |
| C240 | H253 | 1.085903 |
| C240 | H252 | 1.089939 |
| C241 | H255 | 1.088333 |
| C241 | H256 | 1.088065 |
| C241 | H254 | 1.087609 |
| C242 | H259 | 1.085768 |
| C242 | H257 | 1.086056 |
| C242 | H258 | 1.086143 |
| Br260 | C270 | 1.967695 |
| O261 | C263 | 1.208276 |
| C262 | C271 | 1.513757 |
| C262 | C268 | 1.549871 |
| C262 | C267 | 1.552371 |
| C262 | C263 | 1.516383 |
| C263 | C264 | 1.517805 |
| C264 | C265 | 1.536927 |
| C264 | H273 | 1.093972 |
| C264 | C272 | 1.527989 |
| C265 | C268 | 1.545643 |
| C265 | H274 | 1.088679 |
| C265 | C266 | 1.530551 |
| C266 | H276 | 1.085282 |
| C266 | C267 | 1.537691 |
| C266 | H275 | 1.087727 |
| C267 | H278 | 1.088683 |
| C267 | H277 | 1.088923 |
| C268 | C269 | 1.529245 |
| C268 | C270 | 1.523316 |
| C269 | H279 | 1.086555 |
| C269 | H281 | 1.088567 |
| C269 | H280 | 1.088677 |
| C270 | H283 | 1.085045 |
| C270 | H282 | 1.088983 |
| C271 | H285 | 1.087162 |
| C271 | H284 | 1.087840 |
| C271 | H286 | 1.087664 |
| C272 | H289 | 1.086814 |
| C272 | H288 | 1.087647 |
| C272 | H287 | 1.086494 |
| Br290 | C300 | 1.926805 |
| O291 | C293 | 1.205888 |
| C292 | C301 | 1.512515 |
| C292 | C293 | 1.521597 |
| C292 | C298 | 1.546622 |
| C292 | C297 | 1.552404 |
| C293 | C294 | 1.520238 |
| C294 | C302 | 1.527469 |
| C294 | H303 | 1.093568 |
| C294 | C295 | 1.537933 |
| C295 | C296 | 1.532867 |
| C295 | C298 | 1.547835 |
| C295 | H304 | 1.088669 |
| C296 | H306 | 1.086416 |
| C296 | C297 | 1.539435 |
| C296 | H305 | 1.089935 |
| C297 | H308 | 1.090353 |
| C297 | H307 | 1.090736 |
| C298 | C300 | 1.522639 |
| C298 | C299 | 1.531119 |
| C299 | H309 | 1.086298 |
| C299 | H310 | 1.087691 |
| C299 | H311 | 1.089211 |
| C300 | H313 | 1.085835 |
| C300 | H312 | 1.089896 |
| C301 | H315 | 1.088114 |
| C301 | H316 | 1.086535 |
| C301 | H314 | 1.087869 |
| C302 | H318 | 1.086500 |
| C302 | H319 | 1.086652 |
| C302 | H317 | 1.087446 |
| Br320 | C330 | 1.935321 |
| O321 | C323 | 1.205883 |
| C322 | C323 | 1.523936 |
| C322 | C327 | 1.551883 |
| C322 | C328 | 1.547080 |
| C322 | C331 | 1.514241 |
| C323 | C324 | 1.517417 |
| C324 | C325 | 1.538434 |
| C324 | C332 | 1.526332 |
| C324 | H333 | 1.093731 |
| C325 | C326 | 1.532777 |
| C325 | C328 | 1.545693 |
| C325 | H334 | 1.088347 |
| C326 | C327 | 1.539550 |
| C326 | H336 | 1.086879 |
| C326 | H335 | 1.090608 |
| C327 | H338 | 1.090591 |
| C327 | H337 | 1.089710 |
| C328 | C330 | 1.521066 |
| C328 | C329 | 1.530008 |
| C329 | H340 | 1.088039 |
| C329 | H341 | 1.088439 |
| C329 | H339 | 1.085397 |
| C330 | H342 | 1.089187 |
| C330 | H343 | 1.085598 |
| C331 | H345 | 1.088277 |
| C331 | H346 | 1.087912 |
| C331 | H344 | 1.087391 |
| C332 | H349 | 1.086884 |
| C332 | H347 | 1.086825 |
| C332 | H348 | 1.086550 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -33577.63390622 | Eh |
| Nuclear Repulsion | 70782.73786321 | Eh |
| Electronic Energy | -104360.37176944 | Eh |
| One Electron Energy | -187792.27544605 | Eh |
| Two Electron Energy | 83431.90367661 | Eh |
| Potential Energy | -67091.16488975 | Eh |
| Kinetic Energy | 33513.53098353 | Eh |
| Virial Ratio | 2.00191275 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 49.21747 | -53.05959 | -3.84212 |
| y | 54.71711 | -54.08458 | 0.63253 |
| z | -27.23294 | 32.24940 | 5.01645 |
| μ [Debye] | 16.14127 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -33577.63390622 | Eh |
| Final Single Point Energy | -33578.65492393 | |
| Nuclear Repulsion | 70782.73786321 | Eh |
Report data
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