GENERAL INFO
| Title: | /Camphor-based/KIGCAE Cu_KIGCAE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330695 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C134H180CuN4O30 |
| 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 | 1.356325 |
| N4 | C10 | 1.334156 |
| N4 | C14 | 1.332963 |
| C5 | H16 | 1.079925 |
| C5 | C6 | 1.382176 |
| C6 | H17 | 1.079686 |
| C6 | C7 | 1.386139 |
| C7 | C8 | 1.383209 |
| C7 | H18 | 1.080496 |
| C8 | C9 | 1.387103 |
| C8 | H19 | 1.079283 |
| C9 | C10 | 1.465847 |
| C10 | C11 | 1.388229 |
| C11 | H20 | 1.079125 |
| C11 | C12 | 1.387953 |
| C12 | H22 | 1.080278 |
| C12 | C13 | 1.385993 |
| C13 | C14 | 1.389517 |
| C13 | H21 | 1.078955 |
| C14 | C30 | 1.465842 |
| C23 | C28 | 1.383275 |
| C23 | H26 | 1.080472 |
| C23 | C24 | 1.385194 |
| C24 | C25 | 1.382479 |
| C24 | H27 | 1.079690 |
| C25 | N29 | 1.332202 |
| C25 | H32 | 1.079840 |
| C28 | C30 | 1.387139 |
| C28 | H31 | 1.078898 |
| N29 | C30 | 1.355575 |
| H33 | C34 | 1.086251 |
| C34 | C36 | 1.468563 |
| C34 | H37 | 1.098811 |
| C34 | H35 | 1.086132 |
| C36 | H38 | 1.080089 |
| C36 | C40 | 1.406937 |
| 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 | C47 | 1.395206 |
| C44 | H45 | 1.080840 |
| C46 | H48 | 1.080578 |
| C46 | C47 | 1.391399 |
| C47 | H49 | 1.081266 |
| O50 | C55 | 1.204320 |
| O51 | C63 | 1.215425 |
| O52 | C63 | 1.313226 |
| O52 | H79 | 0.977604 |
| C53 | C54 | 1.535164 |
| C53 | H64 | 1.087102 |
| C53 | C58 | 1.534909 |
| C53 | C59 | 1.547133 |
| C54 | C63 | 1.508722 |
| C54 | H65 | 1.095698 |
| C54 | C55 | 1.529605 |
| C55 | C56 | 1.513614 |
| C56 | C62 | 1.513275 |
| C56 | C59 | 1.549946 |
| C56 | C57 | 1.547737 |
| C57 | C58 | 1.536090 |
| C57 | H67 | 1.093683 |
| C57 | H66 | 1.088678 |
| C58 | H68 | 1.087626 |
| C58 | H69 | 1.087044 |
| C59 | C60 | 1.532141 |
| C59 | C61 | 1.526570 |
| C60 | H70 | 1.086906 |
| C60 | H72 | 1.087302 |
| C60 | H71 | 1.087670 |
| C61 | H75 | 1.087190 |
| C61 | H74 | 1.082614 |
| C61 | H73 | 1.087641 |
| C62 | H77 | 1.088293 |
| C62 | H78 | 1.086086 |
| C62 | H76 | 1.086424 |
| O80 | C85 | 1.207908 |
| O81 | C93 | 1.210586 |
| O82 | H109 | 0.999481 |
| O82 | C93 | 1.309872 |
| C83 | H94 | 1.087176 |
| C83 | C89 | 1.545013 |
| C83 | C88 | 1.534737 |
| C83 | C84 | 1.537815 |
| C84 | H95 | 1.094373 |
| C84 | C85 | 1.518739 |
| C84 | C93 | 1.521275 |
| C85 | C86 | 1.511893 |
| C86 | C87 | 1.550718 |
| C86 | C89 | 1.549290 |
| C86 | C92 | 1.514257 |
| C87 | H97 | 1.089907 |
| C87 | C88 | 1.538638 |
| C87 | H96 | 1.088436 |
| C88 | H98 | 1.088407 |
| C88 | H99 | 1.090324 |
| C89 | C91 | 1.526775 |
| C89 | C90 | 1.531365 |
| C90 | H101 | 1.087802 |
| C90 | H100 | 1.086984 |
| C90 | H102 | 1.087373 |
| C91 | H103 | 1.087709 |
| C91 | H105 | 1.087267 |
| C91 | H104 | 1.083371 |
| C92 | H106 | 1.086540 |
| C92 | H107 | 1.088211 |
| C92 | H108 | 1.087325 |
| O110 | C115 | 1.212352 |
| O111 | C123 | 1.206971 |
| O112 | C123 | 1.323850 |
| O112 | H139 | 0.975039 |
| C113 | C114 | 1.544133 |
| C113 | C119 | 1.546904 |
| C113 | H124 | 1.087817 |
| C113 | C118 | 1.533641 |
| C114 | C123 | 1.512591 |
| C114 | H125 | 1.092873 |
| C114 | C115 | 1.518670 |
| C115 | C116 | 1.503419 |
| C116 | C122 | 1.513852 |
| C116 | C119 | 1.549265 |
| C116 | C117 | 1.551805 |
| C117 | H127 | 1.090238 |
| C117 | C118 | 1.538591 |
| C117 | H126 | 1.088812 |
| C118 | H128 | 1.088158 |
| C118 | H129 | 1.087479 |
| C119 | C121 | 1.526449 |
| C119 | C120 | 1.531857 |
| C120 | H131 | 1.087549 |
| C120 | H130 | 1.086745 |
| C120 | H132 | 1.087231 |
| C121 | H135 | 1.087008 |
| C121 | H134 | 1.083065 |
| C121 | H133 | 1.086864 |
| C122 | H136 | 1.086037 |
| C122 | H138 | 1.087155 |
| C122 | H137 | 1.087717 |
| O140 | C145 | 1.205457 |
| O141 | C153 | 1.209296 |
| O142 | C153 | 1.319228 |
| O142 | H169 | 1.000182 |
| C143 | C148 | 1.532455 |
| C143 | C144 | 1.541971 |
| C143 | H154 | 1.088263 |
| C143 | C149 | 1.546876 |
| C144 | C153 | 1.511486 |
| C144 | C145 | 1.528428 |
| C144 | H155 | 1.091946 |
| C145 | C146 | 1.511938 |
| C146 | C147 | 1.550844 |
| C146 | C149 | 1.546857 |
| C146 | C152 | 1.513756 |
| C147 | H156 | 1.088806 |
| C147 | H157 | 1.089541 |
| C147 | C148 | 1.538203 |
| C148 | H159 | 1.087517 |
| C148 | H158 | 1.088362 |
| C149 | C150 | 1.531083 |
| C149 | C151 | 1.526691 |
| C150 | H160 | 1.086239 |
| C150 | H161 | 1.087890 |
| C150 | H162 | 1.087182 |
| C151 | H165 | 1.087060 |
| C151 | H164 | 1.083319 |
| C151 | H163 | 1.087752 |
| C152 | H167 | 1.087682 |
| C152 | H168 | 1.087317 |
| C152 | H166 | 1.086815 |
| O170 | C175 | 1.210986 |
| O171 | C183 | 1.205116 |
| O172 | H199 | 0.989078 |
| O172 | C183 | 1.320629 |
| C173 | C179 | 1.544358 |
| C173 | H184 | 1.086690 |
| C173 | C178 | 1.534295 |
| C173 | C174 | 1.536447 |
| C174 | C175 | 1.512640 |
| C174 | C183 | 1.520573 |
| C174 | H185 | 1.093414 |
| C175 | C176 | 1.509203 |
| C176 | C182 | 1.513772 |
| C176 | C179 | 1.549874 |
| C176 | C177 | 1.551766 |
| C177 | C178 | 1.538780 |
| C177 | H186 | 1.088071 |
| C177 | H187 | 1.090891 |
| C178 | H189 | 1.089493 |
| C178 | H188 | 1.088184 |
| C179 | C180 | 1.531298 |
| C179 | C181 | 1.526524 |
| C180 | H191 | 1.087515 |
| C180 | H192 | 1.087307 |
| C180 | H190 | 1.086912 |
| C181 | H194 | 1.083174 |
| C181 | H195 | 1.087151 |
| C181 | H193 | 1.087584 |
| C182 | H198 | 1.087328 |
| C182 | H196 | 1.086255 |
| C182 | H197 | 1.087729 |
| O200 | C205 | 1.203008 |
| O201 | C213 | 1.208126 |
| O202 | H229 | 0.975051 |
| O202 | C213 | 1.329671 |
| C203 | C204 | 1.542487 |
| C203 | C208 | 1.533212 |
| C203 | H214 | 1.088569 |
| C203 | C209 | 1.546540 |
| C204 | C205 | 1.530816 |
| C204 | C213 | 1.506558 |
| C204 | H215 | 1.092603 |
| C205 | C206 | 1.512820 |
| C206 | C207 | 1.551200 |
| C206 | C209 | 1.545469 |
| C206 | C212 | 1.513242 |
| C207 | H216 | 1.088940 |
| C207 | C208 | 1.539203 |
| C207 | H217 | 1.090058 |
| C208 | H218 | 1.088397 |
| C208 | H219 | 1.087672 |
| C209 | C211 | 1.527922 |
| C209 | C210 | 1.528629 |
| C210 | H220 | 1.086334 |
| C210 | H221 | 1.088441 |
| C210 | H222 | 1.086239 |
| C211 | H223 | 1.087725 |
| C211 | H225 | 1.086803 |
| C211 | H224 | 1.083330 |
| C212 | H227 | 1.087270 |
| C212 | H228 | 1.087430 |
| C212 | H226 | 1.086612 |
| O230 | C235 | 1.209469 |
| O231 | C243 | 1.208105 |
| O232 | C243 | 1.320207 |
| O232 | H259 | 0.995563 |
| C233 | H244 | 1.088308 |
| C233 | C238 | 1.532139 |
| C233 | C234 | 1.542150 |
| C233 | C239 | 1.547335 |
| C234 | H245 | 1.092930 |
| C234 | C243 | 1.516412 |
| C234 | C235 | 1.524263 |
| C235 | C236 | 1.506608 |
| C236 | C239 | 1.547994 |
| C236 | C237 | 1.552608 |
| C236 | C242 | 1.514168 |
| C237 | H246 | 1.088654 |
| C237 | C238 | 1.538233 |
| C237 | H247 | 1.090253 |
| C238 | H249 | 1.087127 |
| C238 | H248 | 1.088307 |
| C239 | C240 | 1.531617 |
| C239 | C241 | 1.526602 |
| C240 | H250 | 1.086921 |
| C240 | H252 | 1.087131 |
| C240 | H251 | 1.087845 |
| C241 | H255 | 1.087122 |
| C241 | H253 | 1.087655 |
| C241 | H254 | 1.083252 |
| C242 | H256 | 1.086784 |
| C242 | H257 | 1.087981 |
| C242 | H258 | 1.087381 |
| O260 | C265 | 1.211542 |
| O261 | C273 | 1.206898 |
| O262 | H289 | 0.975089 |
| O262 | C273 | 1.326841 |
| C263 | C264 | 1.541226 |
| C263 | H274 | 1.087523 |
| C263 | C268 | 1.530718 |
| C263 | C269 | 1.548423 |
| C264 | H275 | 1.092903 |
| C264 | C273 | 1.512898 |
| C264 | C265 | 1.524717 |
| C265 | C266 | 1.503039 |
| C266 | C267 | 1.554216 |
| C266 | C269 | 1.549056 |
| C266 | C272 | 1.514006 |
| C267 | H276 | 1.088465 |
| C267 | H277 | 1.090707 |
| C267 | C268 | 1.537995 |
| C268 | H278 | 1.087946 |
| C268 | H279 | 1.087220 |
| C269 | C271 | 1.527439 |
| C269 | C270 | 1.530787 |
| C270 | H280 | 1.086581 |
| C270 | H282 | 1.086884 |
| C270 | H281 | 1.087063 |
| C271 | H285 | 1.086811 |
| C271 | H284 | 1.083011 |
| C271 | H283 | 1.087339 |
| C272 | H286 | 1.086366 |
| C272 | H288 | 1.086562 |
| C272 | H287 | 1.087557 |
| O290 | C295 | 1.204789 |
| O291 | C303 | 1.207755 |
| O292 | H319 | 0.984103 |
| O292 | C303 | 1.324213 |
| C293 | C298 | 1.531407 |
| C293 | C294 | 1.540875 |
| C293 | H304 | 1.088568 |
| C293 | C299 | 1.547464 |
| C294 | H305 | 1.093037 |
| C294 | C295 | 1.531215 |
| C294 | C303 | 1.513581 |
| C295 | C296 | 1.510363 |
| C296 | C302 | 1.514128 |
| C296 | C299 | 1.546952 |
| C296 | C297 | 1.551654 |
| C297 | C298 | 1.538322 |
| C297 | H307 | 1.090615 |
| C297 | H306 | 1.088836 |
| C298 | H308 | 1.088516 |
| C298 | H309 | 1.087809 |
| C299 | C300 | 1.530873 |
| C299 | C301 | 1.526070 |
| C300 | H311 | 1.088269 |
| C300 | H310 | 1.086755 |
| C300 | H312 | 1.087608 |
| C301 | H314 | 1.083482 |
| C301 | H313 | 1.087901 |
| C301 | H315 | 1.087218 |
| C302 | H316 | 1.086835 |
| C302 | H318 | 1.087139 |
| C302 | H317 | 1.088076 |
| O320 | C325 | 1.204373 |
| O321 | C333 | 1.208064 |
| O322 | C333 | 1.327347 |
| O322 | H349 | 0.975060 |
| C323 | C328 | 1.530475 |
| C323 | H334 | 1.087900 |
| C323 | C329 | 1.546906 |
| C323 | C324 | 1.543474 |
| C324 | C325 | 1.532736 |
| C324 | C333 | 1.507939 |
| C324 | H335 | 1.092539 |
| C325 | C326 | 1.511298 |
| C326 | C327 | 1.550955 |
| C326 | C332 | 1.514259 |
| C326 | C329 | 1.546810 |
| C327 | C328 | 1.538164 |
| C327 | H337 | 1.089848 |
| C327 | H336 | 1.088557 |
| C328 | H338 | 1.087317 |
| C328 | H339 | 1.087904 |
| C329 | C330 | 1.530952 |
| C329 | C331 | 1.526278 |
| C330 | H341 | 1.087889 |
| C330 | H342 | 1.087162 |
| C330 | H340 | 1.086303 |
| C331 | H344 | 1.083101 |
| C331 | H345 | 1.087441 |
| C331 | H343 | 1.087809 |
| C332 | H347 | 1.087615 |
| C332 | H346 | 1.086638 |
| C332 | H348 | 1.087017 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -9336.42261934 | Eh |
| Nuclear Repulsion | 55642.66153781 | Eh |
| Electronic Energy | -64979.08415716 | Eh |
| One Electron Energy | -123774.25255587 | Eh |
| Two Electron Energy | 58795.16839871 | Eh |
| Potential Energy | -18640.01897466 | Eh |
| Kinetic Energy | 9303.59635532 | Eh |
| Virial Ratio | 2.00352834 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.03757 | -17.92375 | 3.11382 |
| y | -9.06225 | 8.49916 | -0.56309 |
| z | -44.37674 | 41.88851 | -2.48824 |
| μ [Debye] | 10.23189 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -9336.42261934 | Eh |
| Final Single Point Energy | -9337.38850007 | |
| Nuclear Repulsion | 55642.66153781 | Eh |
Report data
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