GENERAL INFO
| Title: | /Camphor-based/JIQLAX Cu_JIQLAX |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330699 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C124H170Cl10CuN4O30S10 |
| 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 | N4 | 2.016890 |
| Cu1 | N3 | 2.047420 |
| Cu1 | N29 | 2.031341 |
| 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 | H17 | 1.079686 |
| C6 | C7 | 1.386139 |
| C7 | H18 | 1.080497 |
| C7 | C8 | 1.383188 |
| C8 | C9 | 1.387123 |
| C8 | H19 | 1.079289 |
| C9 | C10 | 1.465844 |
| C10 | C11 | 1.388253 |
| C11 | H20 | 1.079126 |
| C11 | C12 | 1.387929 |
| C12 | H22 | 1.080280 |
| C12 | C13 | 1.385993 |
| C13 | C14 | 1.389515 |
| C13 | H21 | 1.078954 |
| C14 | C30 | 1.465842 |
| C23 | C28 | 1.383278 |
| C23 | H26 | 1.080472 |
| C23 | C24 | 1.385194 |
| C24 | C25 | 1.382480 |
| C24 | H27 | 1.079690 |
| C25 | N29 | 1.332201 |
| C25 | H32 | 1.079839 |
| C28 | C30 | 1.387136 |
| C28 | H31 | 1.078897 |
| N29 | C30 | 1.355575 |
| H33 | C34 | 1.086251 |
| C34 | H37 | 1.098811 |
| C34 | C36 | 1.468563 |
| C34 | H35 | 1.086132 |
| C36 | C40 | 1.406938 |
| C36 | H38 | 1.080089 |
| H39 | C41 | 1.078722 |
| C40 | C43 | 1.413744 |
| C40 | C41 | 1.414320 |
| C41 | C44 | 1.374414 |
| H42 | C43 | 1.080893 |
| C43 | C46 | 1.376226 |
| C44 | H45 | 1.080840 |
| C44 | C47 | 1.395205 |
| C46 | C47 | 1.391399 |
| C46 | H48 | 1.080578 |
| C47 | H49 | 1.081266 |
| O50 | C51 | 1.212746 |
| C51 | C57 | 1.508049 |
| C51 | C52 | 1.502531 |
| C52 | H68 | 1.089382 |
| C52 | H69 | 1.089984 |
| C52 | C53 | 1.533767 |
| C53 | C59 | 1.532053 |
| C53 | H70 | 1.086750 |
| C53 | C54 | 1.546347 |
| C54 | C55 | 1.530081 |
| C54 | C57 | 1.558460 |
| C54 | C56 | 1.524805 |
| C55 | H72 | 1.087186 |
| C55 | H71 | 1.086510 |
| C55 | H73 | 1.085655 |
| C56 | H74 | 1.087267 |
| C56 | H76 | 1.082698 |
| C56 | H75 | 1.086303 |
| C57 | C61 | 1.500159 |
| C57 | C58 | 1.548119 |
| C58 | C59 | 1.539835 |
| C58 | H77 | 1.089543 |
| C58 | H65 | 1.088266 |
| C59 | H62 | 1.087166 |
| C59 | H60 | 1.087734 |
| C61 | H78 | 1.086854 |
| C61 | S63 | 1.830508 |
| C61 | H79 | 1.088700 |
| S63 | Cl67 | 1.984783 |
| S63 | O66 | 1.433867 |
| S63 | O64 | 1.425474 |
| O80 | C81 | 1.208321 |
| C81 | C82 | 1.503621 |
| C81 | C87 | 1.529427 |
| C82 | H98 | 1.090049 |
| C82 | H99 | 1.091515 |
| C82 | C83 | 1.529922 |
| C83 | C84 | 1.545579 |
| C83 | H100 | 1.087464 |
| C83 | C89 | 1.533949 |
| C84 | C85 | 1.531491 |
| C84 | C87 | 1.548474 |
| C84 | C86 | 1.523216 |
| C85 | H102 | 1.085689 |
| C85 | H101 | 1.087594 |
| C85 | H103 | 1.086514 |
| C86 | H104 | 1.087875 |
| C86 | H106 | 1.082683 |
| C86 | H105 | 1.087723 |
| C87 | C91 | 1.501161 |
| C87 | C88 | 1.542374 |
| C88 | H95 | 1.092042 |
| C88 | C89 | 1.539615 |
| C88 | H107 | 1.090080 |
| C89 | H92 | 1.088197 |
| C89 | H90 | 1.089397 |
| C91 | S93 | 1.801872 |
| C91 | H108 | 1.087086 |
| C91 | H109 | 1.089461 |
| S93 | O96 | 1.425757 |
| S93 | Cl97 | 2.038247 |
| S93 | O94 | 1.429973 |
| O110 | C111 | 1.204420 |
| C111 | C117 | 1.534311 |
| C111 | C112 | 1.503153 |
| C112 | H129 | 1.089463 |
| C112 | C113 | 1.529665 |
| C112 | H128 | 1.088241 |
| C113 | C119 | 1.534060 |
| C113 | C114 | 1.545760 |
| C113 | H130 | 1.086501 |
| C114 | C116 | 1.524708 |
| C114 | C117 | 1.549352 |
| C114 | C115 | 1.532141 |
| C115 | H131 | 1.088177 |
| C115 | H133 | 1.085355 |
| C115 | H132 | 1.087747 |
| C116 | H136 | 1.083946 |
| C116 | H134 | 1.088305 |
| C116 | H135 | 1.088639 |
| C117 | C121 | 1.505212 |
| C117 | C118 | 1.546236 |
| C118 | H125 | 1.090218 |
| C118 | C119 | 1.540907 |
| C118 | H137 | 1.088190 |
| C119 | H122 | 1.086540 |
| C119 | H120 | 1.088308 |
| C121 | H138 | 1.082821 |
| C121 | S123 | 1.797631 |
| C121 | H139 | 1.089583 |
| S123 | O126 | 1.427073 |
| S123 | O124 | 1.435528 |
| S123 | Cl127 | 2.035858 |
| O140 | C141 | 1.206875 |
| C141 | C142 | 1.501600 |
| C141 | C147 | 1.528099 |
| C142 | H158 | 1.089204 |
| C142 | C143 | 1.532133 |
| C142 | H159 | 1.092029 |
| C143 | C144 | 1.545604 |
| C143 | C149 | 1.532361 |
| C143 | H160 | 1.086867 |
| C144 | C147 | 1.553065 |
| C144 | C145 | 1.529450 |
| C144 | C146 | 1.525546 |
| C145 | H161 | 1.087565 |
| C145 | H163 | 1.085989 |
| C145 | H162 | 1.086686 |
| C146 | H164 | 1.087513 |
| C146 | H166 | 1.083805 |
| C146 | H165 | 1.088564 |
| C147 | C151 | 1.508172 |
| C147 | C148 | 1.547311 |
| C148 | H155 | 1.092105 |
| C148 | C149 | 1.540751 |
| C148 | H167 | 1.088390 |
| C149 | H152 | 1.088658 |
| C149 | H150 | 1.088274 |
| C151 | S153 | 1.793543 |
| C151 | H169 | 1.089981 |
| C151 | H168 | 1.084304 |
| S153 | O154 | 1.433491 |
| S153 | Cl157 | 2.003058 |
| S153 | O156 | 1.440115 |
| O170 | C171 | 1.204496 |
| C171 | C177 | 1.529974 |
| C171 | C172 | 1.502222 |
| C172 | H189 | 1.090650 |
| C172 | H188 | 1.088956 |
| C172 | C173 | 1.532394 |
| C173 | H190 | 1.086876 |
| C173 | C179 | 1.531701 |
| C173 | C174 | 1.545950 |
| C174 | C177 | 1.549289 |
| C174 | C175 | 1.530533 |
| C174 | C176 | 1.525790 |
| C175 | H191 | 1.087132 |
| C175 | H192 | 1.086993 |
| C175 | H193 | 1.085653 |
| C176 | H194 | 1.087297 |
| C176 | H195 | 1.087187 |
| C176 | H196 | 1.083203 |
| C177 | C181 | 1.506646 |
| C177 | C178 | 1.549441 |
| C178 | H185 | 1.089029 |
| C178 | H197 | 1.086217 |
| C178 | C179 | 1.540605 |
| C179 | H182 | 1.087727 |
| C179 | H180 | 1.088478 |
| C181 | H198 | 1.084680 |
| C181 | S183 | 1.802794 |
| C181 | H199 | 1.090432 |
| S183 | Cl187 | 2.024472 |
| S183 | O186 | 1.433784 |
| S183 | O184 | 1.427411 |
| O200 | C201 | 1.206065 |
| C201 | C207 | 1.522396 |
| C201 | C202 | 1.506014 |
| C202 | H219 | 1.089573 |
| C202 | C203 | 1.530145 |
| C202 | H218 | 1.089682 |
| C203 | H220 | 1.086880 |
| C203 | C204 | 1.545302 |
| C203 | C209 | 1.534989 |
| C204 | C207 | 1.554526 |
| C204 | C206 | 1.526562 |
| C204 | C205 | 1.528898 |
| C205 | H223 | 1.086191 |
| C205 | H221 | 1.087088 |
| C205 | H222 | 1.087117 |
| C206 | H226 | 1.083481 |
| C206 | H224 | 1.087422 |
| C206 | H225 | 1.087354 |
| C207 | C208 | 1.547257 |
| C207 | C211 | 1.504290 |
| C208 | H227 | 1.088234 |
| C208 | H215 | 1.091528 |
| C208 | C209 | 1.542238 |
| C209 | H210 | 1.088560 |
| C209 | H212 | 1.087782 |
| C211 | H228 | 1.085709 |
| C211 | H229 | 1.087856 |
| C211 | S213 | 1.795754 |
| S213 | O214 | 1.426762 |
| S213 | O216 | 1.430188 |
| S213 | Cl217 | 2.045403 |
| O230 | C231 | 1.207675 |
| C231 | C232 | 1.502210 |
| C231 | C237 | 1.528197 |
| C232 | H249 | 1.089845 |
| C232 | C233 | 1.530656 |
| C232 | H248 | 1.089316 |
| C233 | C239 | 1.532654 |
| C233 | H250 | 1.086774 |
| C233 | C234 | 1.546421 |
| C234 | C237 | 1.553020 |
| C234 | C236 | 1.524526 |
| C234 | C235 | 1.532131 |
| C235 | H251 | 1.087696 |
| C235 | H253 | 1.086111 |
| C235 | H252 | 1.087183 |
| C236 | H255 | 1.087265 |
| C236 | H256 | 1.082750 |
| C236 | H254 | 1.087689 |
| C237 | C241 | 1.507371 |
| C237 | C238 | 1.548247 |
| C238 | H257 | 1.088285 |
| C238 | C239 | 1.540546 |
| C238 | H245 | 1.088276 |
| C239 | H242 | 1.087578 |
| C239 | H240 | 1.087903 |
| C241 | S243 | 1.796426 |
| C241 | H258 | 1.086166 |
| C241 | H259 | 1.088370 |
| S243 | O246 | 1.432399 |
| S243 | Cl247 | 2.035630 |
| S243 | O244 | 1.433237 |
| O260 | C261 | 1.206237 |
| C261 | C267 | 1.531552 |
| C261 | C262 | 1.499203 |
| C262 | H278 | 1.089919 |
| C262 | H279 | 1.092309 |
| C262 | C263 | 1.529034 |
| C263 | C269 | 1.533369 |
| C263 | C264 | 1.545117 |
| C263 | H280 | 1.086670 |
| C264 | C267 | 1.550589 |
| C264 | C266 | 1.524026 |
| C264 | C265 | 1.530913 |
| C265 | H283 | 1.086046 |
| C265 | H281 | 1.087398 |
| C265 | H282 | 1.086953 |
| C266 | H285 | 1.086914 |
| C266 | H284 | 1.087047 |
| C266 | H286 | 1.083141 |
| C267 | C268 | 1.547110 |
| C267 | C271 | 1.504358 |
| C268 | H275 | 1.090558 |
| C268 | H287 | 1.088519 |
| C268 | C269 | 1.540467 |
| C269 | H270 | 1.087654 |
| C269 | H272 | 1.087845 |
| C271 | H289 | 1.091058 |
| C271 | H288 | 1.085139 |
| C271 | S273 | 1.798431 |
| S273 | O276 | 1.434942 |
| S273 | O274 | 1.429038 |
| S273 | Cl277 | 2.034251 |
| O290 | C291 | 1.206104 |
| C291 | C292 | 1.503713 |
| C291 | C297 | 1.529671 |
| C292 | H309 | 1.090140 |
| C292 | H308 | 1.089676 |
| C292 | C293 | 1.530774 |
| C293 | C299 | 1.534725 |
| C293 | C294 | 1.545776 |
| C293 | H310 | 1.086877 |
| C294 | C296 | 1.525394 |
| C294 | C297 | 1.549300 |
| C294 | C295 | 1.530927 |
| C295 | H311 | 1.087981 |
| C295 | H313 | 1.087016 |
| C295 | H312 | 1.087587 |
| C296 | H314 | 1.087302 |
| C296 | H316 | 1.082060 |
| C296 | H315 | 1.086974 |
| C297 | C298 | 1.547540 |
| C297 | C301 | 1.506235 |
| C298 | H305 | 1.089022 |
| C298 | H317 | 1.086149 |
| C298 | C299 | 1.541309 |
| C299 | H300 | 1.088455 |
| C299 | H302 | 1.087596 |
| C301 | H318 | 1.083645 |
| C301 | H319 | 1.089878 |
| C301 | S303 | 1.797588 |
| S303 | Cl307 | 2.041093 |
| S303 | O306 | 1.433327 |
| S303 | O304 | 1.437364 |
| O320 | C321 | 1.205604 |
| C321 | C322 | 1.510392 |
| C321 | C327 | 1.521445 |
| C322 | C323 | 1.532965 |
| C322 | H338 | 1.089663 |
| C322 | H339 | 1.090176 |
| C323 | H340 | 1.086760 |
| C323 | C329 | 1.531608 |
| C323 | C324 | 1.546607 |
| C324 | C326 | 1.527484 |
| C324 | C327 | 1.554255 |
| C324 | C325 | 1.528757 |
| C325 | H342 | 1.087482 |
| C325 | H341 | 1.087500 |
| C325 | H343 | 1.085841 |
| C326 | H344 | 1.086810 |
| C326 | H345 | 1.087453 |
| C326 | H346 | 1.084003 |
| C327 | C331 | 1.503324 |
| C327 | C328 | 1.548547 |
| C328 | C329 | 1.541910 |
| C328 | H335 | 1.089599 |
| C328 | H347 | 1.088371 |
| C329 | H332 | 1.086772 |
| C329 | H330 | 1.087869 |
| C331 | H349 | 1.086335 |
| C331 | S333 | 1.795052 |
| C331 | H348 | 1.085889 |
| S333 | O336 | 1.438194 |
| S333 | O334 | 1.426086 |
| S333 | Cl337 | 2.046059 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -17532.70086600 | Eh |
| Nuclear Repulsion | 81734.07318519 | Eh |
| Electronic Energy | -99266.77405118 | Eh |
| One Electron Energy | -187249.39388809 | Eh |
| Two Electron Energy | 87982.61983691 | Eh |
| Potential Energy | -35021.05876654 | Eh |
| Kinetic Energy | 17488.35790054 | Eh |
| Virial Ratio | 2.00253557 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.41888 | 24.88910 | -1.52978 |
| y | -21.38052 | 21.67456 | 0.29404 |
| z | -15.62977 | 12.25767 | -3.37210 |
| μ [Debye] | 9.44158 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -17532.700866 | Eh |
| Final Single Point Energy | -17533.90879661 | |
| Nuclear Repulsion | 81734.07318519 | Eh |
Report data
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