GENERAL INFO
| Title: | /Camphor-based/FABGIY Cu_FABGIY |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330707 |
| 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 | N3 | 2.047420 |
| Cu1 | C2 | 1.938787 |
| Cu1 | N29 | 2.031341 |
| Cu1 | N4 | 2.016890 |
| C2 | N15 | 1.166936 |
| N3 | C5 | 1.333840 |
| N3 | C9 | 1.356326 |
| N4 | C10 | 1.334156 |
| N4 | C14 | 1.332962 |
| C5 | C6 | 1.382176 |
| C5 | H16 | 1.079925 |
| C6 | C7 | 1.386139 |
| C6 | H17 | 1.079686 |
| C7 | C8 | 1.383187 |
| C7 | H18 | 1.080497 |
| C8 | C9 | 1.387124 |
| C8 | H19 | 1.079289 |
| C9 | C10 | 1.465844 |
| C10 | C11 | 1.388253 |
| C11 | H20 | 1.079126 |
| C11 | C12 | 1.387929 |
| C12 | C13 | 1.385993 |
| C12 | H22 | 1.080280 |
| C13 | C14 | 1.389515 |
| C13 | H21 | 1.078955 |
| 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 | C30 | 1.387139 |
| C28 | H31 | 1.078898 |
| N29 | C30 | 1.355575 |
| H33 | C34 | 1.086251 |
| C34 | H37 | 1.098810 |
| C34 | H35 | 1.086133 |
| C34 | C36 | 1.468562 |
| C36 | C40 | 1.406937 |
| C36 | H38 | 1.080089 |
| H39 | C41 | 1.078722 |
| C40 | C41 | 1.414320 |
| C40 | C43 | 1.413745 |
| C41 | C44 | 1.374413 |
| 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 | 1.081267 |
| Br50 | C60 | 1.962053 |
| O51 | C53 | 1.207681 |
| C52 | C58 | 1.548863 |
| C52 | C57 | 1.551414 |
| C52 | C53 | 1.517753 |
| C52 | C61 | 1.512866 |
| C53 | C54 | 1.518073 |
| C54 | H63 | 1.093777 |
| C54 | C55 | 1.538017 |
| C54 | C62 | 1.527510 |
| C55 | C58 | 1.546251 |
| C55 | C56 | 1.532901 |
| C55 | H64 | 1.089054 |
| C56 | H66 | 1.087141 |
| C56 | H65 | 1.090046 |
| C56 | C57 | 1.539302 |
| C57 | H68 | 1.089870 |
| C57 | H67 | 1.090998 |
| C58 | C60 | 1.521190 |
| C58 | C59 | 1.528640 |
| C59 | H69 | 1.085508 |
| C59 | H70 | 1.087726 |
| C59 | H71 | 1.087641 |
| C60 | H73 | 1.085528 |
| C60 | H72 | 1.089048 |
| C61 | H76 | 1.086545 |
| C61 | H74 | 1.087960 |
| C61 | H75 | 1.087259 |
| C62 | H79 | 1.087200 |
| C62 | H78 | 1.086594 |
| C62 | H77 | 1.087200 |
| Br80 | C90 | 1.965813 |
| O81 | C83 | 1.208192 |
| C82 | C91 | 1.513923 |
| C82 | C88 | 1.548941 |
| C82 | C87 | 1.552455 |
| C82 | C83 | 1.520312 |
| C83 | C84 | 1.513421 |
| C84 | C85 | 1.537066 |
| C84 | C92 | 1.528370 |
| C84 | H93 | 1.093028 |
| C85 | C88 | 1.545388 |
| C85 | C86 | 1.532939 |
| C85 | H94 | 1.087914 |
| C86 | C87 | 1.539059 |
| C86 | H96 | 1.086921 |
| C86 | H95 | 1.089589 |
| C87 | H98 | 1.089989 |
| C87 | H97 | 1.090884 |
| C88 | C89 | 1.526524 |
| C88 | C90 | 1.523282 |
| C89 | H101 | 1.088332 |
| C89 | H99 | 1.085419 |
| C89 | H100 | 1.087172 |
| C90 | H102 | 1.089223 |
| C90 | H103 | 1.085343 |
| C91 | H104 | 1.086785 |
| C91 | H106 | 1.088087 |
| C91 | H105 | 1.087618 |
| C92 | H107 | 1.084580 |
| C92 | H109 | 1.086043 |
| C92 | H108 | 1.086311 |
| Br110 | C120 | 1.974192 |
| O111 | C113 | 1.207460 |
| C112 | C118 | 1.549363 |
| C112 | C113 | 1.514847 |
| C112 | C121 | 1.512665 |
| C112 | C117 | 1.553461 |
| C113 | C114 | 1.517604 |
| C114 | C122 | 1.526280 |
| C114 | H123 | 1.093209 |
| C114 | C115 | 1.537455 |
| C115 | H124 | 1.088727 |
| C115 | C118 | 1.546388 |
| C115 | C116 | 1.532233 |
| C116 | H126 | 1.086945 |
| C116 | H125 | 1.089079 |
| C116 | C117 | 1.538620 |
| C117 | H128 | 1.088516 |
| C117 | H127 | 1.090732 |
| C118 | C120 | 1.522646 |
| C118 | C119 | 1.530585 |
| C119 | H130 | 1.088461 |
| C119 | H131 | 1.087758 |
| C119 | H129 | 1.085922 |
| C120 | H133 | 1.085323 |
| C120 | H132 | 1.088191 |
| C121 | H136 | 1.086526 |
| C121 | H134 | 1.086499 |
| C121 | H135 | 1.086896 |
| C122 | H138 | 1.085375 |
| C122 | H137 | 1.087182 |
| C122 | H139 | 1.087367 |
| Br140 | C150 | 1.970277 |
| O141 | C143 | 1.208236 |
| C142 | C147 | 1.551814 |
| C142 | C143 | 1.520567 |
| C142 | C151 | 1.514570 |
| C142 | C148 | 1.549807 |
| C143 | C144 | 1.514313 |
| C144 | C152 | 1.527290 |
| C144 | C145 | 1.536826 |
| C144 | H153 | 1.093657 |
| C145 | H154 | 1.088339 |
| C145 | C146 | 1.532563 |
| C145 | C148 | 1.545146 |
| C146 | H156 | 1.087050 |
| C146 | H155 | 1.089707 |
| C146 | C147 | 1.539240 |
| C147 | H158 | 1.089915 |
| C147 | H157 | 1.090784 |
| C148 | C149 | 1.532874 |
| C148 | C150 | 1.520872 |
| C149 | H160 | 1.087921 |
| C149 | H161 | 1.088210 |
| C149 | H159 | 1.086891 |
| C150 | H162 | 1.089222 |
| C150 | H163 | 1.085519 |
| C151 | H164 | 1.087526 |
| C151 | H165 | 1.087849 |
| C151 | H166 | 1.088123 |
| C152 | H169 | 1.087180 |
| C152 | H167 | 1.086476 |
| C152 | H168 | 1.086905 |
| Br170 | C180 | 1.933046 |
| O171 | C173 | 1.208175 |
| C172 | C177 | 1.552126 |
| C172 | C173 | 1.521574 |
| C172 | C181 | 1.514391 |
| C172 | C178 | 1.548161 |
| C173 | C174 | 1.516673 |
| C174 | C182 | 1.526332 |
| C174 | C175 | 1.537357 |
| C174 | H183 | 1.094150 |
| C175 | H184 | 1.087808 |
| C175 | C176 | 1.530845 |
| C175 | C178 | 1.545898 |
| C176 | H186 | 1.087132 |
| C176 | H185 | 1.090088 |
| C176 | C177 | 1.539668 |
| C177 | H187 | 1.090569 |
| C177 | H188 | 1.090454 |
| C178 | C180 | 1.519929 |
| C178 | C179 | 1.533309 |
| C179 | H190 | 1.089148 |
| C179 | H189 | 1.087317 |
| C179 | H191 | 1.089177 |
| C180 | H193 | 1.085804 |
| C180 | H192 | 1.089919 |
| C181 | H194 | 1.088099 |
| C181 | H196 | 1.087978 |
| C181 | H195 | 1.088170 |
| C182 | H199 | 1.086582 |
| C182 | H198 | 1.086295 |
| C182 | H197 | 1.088081 |
| Br200 | C210 | 1.926207 |
| O201 | C203 | 1.207126 |
| C202 | C203 | 1.518633 |
| C202 | C207 | 1.552975 |
| C202 | C208 | 1.548874 |
| C202 | C211 | 1.512840 |
| C203 | C204 | 1.519637 |
| C204 | C205 | 1.537502 |
| C204 | C212 | 1.526524 |
| C204 | H213 | 1.094783 |
| C205 | C206 | 1.531484 |
| C205 | C208 | 1.547049 |
| C205 | H214 | 1.088576 |
| C206 | C207 | 1.538620 |
| C206 | H216 | 1.086613 |
| C206 | H215 | 1.090610 |
| C207 | H217 | 1.090817 |
| C207 | H218 | 1.090520 |
| C208 | C209 | 1.530142 |
| C208 | C210 | 1.521576 |
| C209 | H220 | 1.089554 |
| C209 | H221 | 1.089327 |
| C209 | H219 | 1.086172 |
| C210 | H223 | 1.084895 |
| C210 | H222 | 1.089222 |
| C211 | H224 | 1.087323 |
| C211 | H225 | 1.088711 |
| C211 | H226 | 1.087644 |
| C212 | H227 | 1.088129 |
| C212 | H229 | 1.086257 |
| C212 | H228 | 1.085795 |
| Br230 | C240 | 1.948750 |
| O231 | C233 | 1.205849 |
| C232 | C241 | 1.513775 |
| C232 | C233 | 1.523169 |
| C232 | C237 | 1.549968 |
| C232 | C238 | 1.548629 |
| C233 | C234 | 1.517258 |
| C234 | H243 | 1.093039 |
| C234 | C235 | 1.536183 |
| C234 | C242 | 1.527016 |
| C235 | C236 | 1.532052 |
| C235 | C238 | 1.546618 |
| C235 | H244 | 1.088110 |
| C236 | H246 | 1.086863 |
| C236 | C237 | 1.539384 |
| C236 | H245 | 1.090318 |
| C237 | H247 | 1.090658 |
| C237 | H248 | 1.090373 |
| C238 | C240 | 1.521982 |
| C238 | C239 | 1.531969 |
| C239 | H249 | 1.085559 |
| C239 | H251 | 1.088284 |
| C239 | H250 | 1.087672 |
| C240 | H253 | 1.085824 |
| C240 | H252 | 1.089665 |
| C241 | H256 | 1.088174 |
| C241 | H255 | 1.088225 |
| C241 | H254 | 1.087729 |
| C242 | H259 | 1.086331 |
| C242 | H258 | 1.086440 |
| C242 | H257 | 1.086454 |
| Br260 | C270 | 1.949635 |
| O261 | C263 | 1.206883 |
| C262 | C271 | 1.512785 |
| C262 | C267 | 1.551183 |
| C262 | C263 | 1.520577 |
| C262 | C268 | 1.548460 |
| C263 | C264 | 1.515416 |
| C264 | H273 | 1.093850 |
| C264 | C265 | 1.536940 |
| C264 | C272 | 1.526797 |
| C265 | C268 | 1.545816 |
| C265 | C266 | 1.533284 |
| C265 | H274 | 1.088489 |
| C266 | H275 | 1.090134 |
| C266 | C267 | 1.539729 |
| C266 | H276 | 1.087268 |
| C267 | H277 | 1.091054 |
| C267 | H278 | 1.090161 |
| C268 | C269 | 1.528761 |
| C268 | C270 | 1.520749 |
| C269 | H279 | 1.083060 |
| C269 | H280 | 1.085909 |
| C269 | H281 | 1.088896 |
| C270 | H282 | 1.089318 |
| C270 | H283 | 1.085790 |
| C271 | H286 | 1.087717 |
| C271 | H284 | 1.086942 |
| C271 | H285 | 1.087279 |
| C272 | H288 | 1.086731 |
| C272 | H287 | 1.086345 |
| C272 | H289 | 1.086562 |
| Br290 | C300 | 1.940078 |
| O291 | C293 | 1.206321 |
| C292 | C293 | 1.520760 |
| C292 | C301 | 1.513254 |
| C292 | C297 | 1.554107 |
| C292 | C298 | 1.549231 |
| C293 | C294 | 1.520279 |
| C294 | H303 | 1.093976 |
| C294 | C295 | 1.536391 |
| C294 | C302 | 1.526680 |
| C295 | C296 | 1.532176 |
| C295 | C298 | 1.545538 |
| C295 | H304 | 1.087125 |
| C296 | C297 | 1.539040 |
| C296 | H305 | 1.089369 |
| C296 | H306 | 1.087490 |
| C297 | H307 | 1.090221 |
| C297 | H308 | 1.089895 |
| C298 | C299 | 1.530065 |
| C298 | C300 | 1.521958 |
| C299 | H309 | 1.086196 |
| C299 | H311 | 1.089127 |
| C299 | H310 | 1.089018 |
| C300 | H313 | 1.085480 |
| C300 | H312 | 1.089218 |
| C301 | H316 | 1.087497 |
| C301 | H315 | 1.088160 |
| C301 | H314 | 1.087767 |
| C302 | H317 | 1.087412 |
| C302 | H318 | 1.085489 |
| C302 | H319 | 1.086763 |
| Br320 | C330 | 1.935990 |
| O321 | C323 | 1.205980 |
| C322 | C328 | 1.548378 |
| C322 | C327 | 1.551728 |
| C322 | C331 | 1.513860 |
| C322 | C323 | 1.521790 |
| C323 | C324 | 1.520073 |
| C324 | H333 | 1.093451 |
| C324 | C332 | 1.527731 |
| C324 | C325 | 1.537700 |
| C325 | C328 | 1.547470 |
| C325 | C326 | 1.532274 |
| C325 | H334 | 1.089337 |
| C326 | H335 | 1.090178 |
| C326 | H336 | 1.086788 |
| C326 | C327 | 1.539328 |
| C327 | H337 | 1.090601 |
| C327 | H338 | 1.090106 |
| C328 | C329 | 1.529730 |
| C328 | C330 | 1.522195 |
| C329 | H341 | 1.088663 |
| C329 | H340 | 1.086910 |
| C329 | H339 | 1.086156 |
| C330 | H343 | 1.086022 |
| C330 | H342 | 1.089564 |
| C331 | H344 | 1.087513 |
| C331 | H346 | 1.087753 |
| C331 | H345 | 1.088107 |
| C332 | H349 | 1.086887 |
| C332 | H347 | 1.087423 |
| C332 | H348 | 1.086456 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -33577.63872686 | Eh |
| Nuclear Repulsion | 71746.72040362 | Eh |
| Electronic Energy | -105324.35913048 | Eh |
| One Electron Energy | -189719.69114965 | Eh |
| Two Electron Energy | 84395.33201917 | Eh |
| Potential Energy | -67091.18161723 | Eh |
| Kinetic Energy | 33513.54289037 | Eh |
| Virial Ratio | 2.00191254 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 123.30870 | -121.41574 | 1.89296 |
| y | -59.44735 | 58.99221 | -0.45514 |
| z | -80.09660 | 84.76215 | 4.66556 |
| μ [Debye] | 12.85000 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -33577.63872686 | Eh |
| Final Single Point Energy | -33578.66692345 | |
| Nuclear Repulsion | 71746.72040362 | Eh |
Report data
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