GENERAL INFO
| Title: | /Camphor-based/JIQLAX Cu-i_JIQLAX |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330698 |
| 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 | N3 | 2.047420 |
| Cu1 | C2 | 1.938789 |
| Cu1 | N29 | 2.031341 |
| Cu1 | N4 | 2.016892 |
| C2 | N15 | 1.166935 |
| N3 | C5 | 1.333840 |
| N3 | C9 | 1.356325 |
| N4 | C10 | 1.334155 |
| N4 | C14 | 1.332964 |
| C5 | C6 | 1.382176 |
| C5 | H16 | 1.079925 |
| C6 | H17 | 1.079686 |
| C6 | C7 | 1.386139 |
| C7 | C8 | 1.383185 |
| C7 | H18 | 1.080497 |
| C8 | C9 | 1.387126 |
| C8 | H19 | 1.079288 |
| C9 | C10 | 1.465843 |
| C10 | C11 | 1.388255 |
| C11 | C12 | 1.387923 |
| C11 | H20 | 1.079126 |
| C12 | H22 | 1.080281 |
| C12 | C13 | 1.385994 |
| C13 | H21 | 1.078955 |
| C13 | C14 | 1.389521 |
| C14 | C30 | 1.465838 |
| C23 | C24 | 1.385194 |
| C23 | C28 | 1.383273 |
| C23 | H26 | 1.080472 |
| C24 | H27 | 1.079690 |
| C24 | C25 | 1.382480 |
| C25 | H32 | 1.079839 |
| C25 | N29 | 1.332201 |
| C28 | H31 | 1.078898 |
| C28 | C30 | 1.387140 |
| N29 | C30 | 1.355576 |
| 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 | 1.376225 |
| C44 | H45 | 1.080840 |
| C44 | C47 | 1.395206 |
| C46 | C47 | 1.391399 |
| C46 | H48 | 1.080579 |
| C47 | H49 | 1.081266 |
| O50 | C51 | 1.223003 |
| C51 | C52 | 1.485658 |
| C51 | C57 | 1.492429 |
| C52 | H68 | 1.090120 |
| C52 | H69 | 1.090839 |
| C52 | C53 | 1.538114 |
| C53 | H70 | 1.086005 |
| C53 | C59 | 1.535828 |
| C53 | C54 | 1.549147 |
| C54 | C57 | 1.553263 |
| C54 | C56 | 1.524439 |
| C54 | C55 | 1.530026 |
| C55 | H71 | 1.087777 |
| C55 | H72 | 1.086684 |
| C55 | H73 | 1.086791 |
| C56 | H76 | 1.082418 |
| C56 | H75 | 1.086323 |
| C56 | H74 | 1.086680 |
| C57 | C61 | 1.489769 |
| C57 | C58 | 1.549828 |
| C58 | H65 | 1.090589 |
| C58 | H77 | 1.088515 |
| C58 | C59 | 1.540280 |
| C59 | H62 | 1.087479 |
| C59 | H60 | 1.088393 |
| C61 | H79 | 1.089419 |
| C61 | H78 | 1.087722 |
| C61 | S63 | 1.841195 |
| S63 | O66 | 1.431141 |
| S63 | O64 | 1.440414 |
| S63 | Cl67 | 2.125415 |
| O80 | C81 | 1.204205 |
| C81 | C87 | 1.521704 |
| C81 | C82 | 1.513365 |
| C82 | H98 | 1.089806 |
| C82 | H99 | 1.090228 |
| C82 | C83 | 1.530132 |
| C83 | H100 | 1.087894 |
| C83 | C84 | 1.546037 |
| C83 | C89 | 1.533044 |
| C84 | C86 | 1.530038 |
| C84 | C87 | 1.553594 |
| C84 | C85 | 1.530606 |
| C85 | H101 | 1.087577 |
| C85 | H103 | 1.088134 |
| C85 | H102 | 1.087968 |
| C86 | H105 | 1.087371 |
| C86 | H106 | 1.084905 |
| C86 | H104 | 1.087597 |
| C87 | C88 | 1.547273 |
| C87 | C91 | 1.500463 |
| C88 | H95 | 1.091321 |
| C88 | C89 | 1.539910 |
| C88 | H107 | 1.088660 |
| C89 | H92 | 1.087860 |
| C89 | H90 | 1.087819 |
| C91 | H109 | 1.088190 |
| C91 | H108 | 1.088501 |
| C91 | S93 | 1.787649 |
| S93 | O96 | 1.436696 |
| S93 | Cl97 | 2.022586 |
| S93 | O94 | 1.426101 |
| O110 | C111 | 1.204219 |
| C111 | C112 | 1.501116 |
| C111 | C117 | 1.532223 |
| C112 | H128 | 1.089253 |
| C112 | H129 | 1.090578 |
| C112 | C113 | 1.529596 |
| C113 | C114 | 1.547805 |
| C113 | H130 | 1.087442 |
| C113 | C119 | 1.534063 |
| C114 | C115 | 1.530008 |
| C114 | C116 | 1.525235 |
| C114 | C117 | 1.550724 |
| C115 | H133 | 1.086027 |
| C115 | H131 | 1.088365 |
| C115 | H132 | 1.087516 |
| C116 | H136 | 1.084008 |
| C116 | H135 | 1.087149 |
| C116 | H134 | 1.088123 |
| C117 | C121 | 1.501316 |
| C117 | C118 | 1.545499 |
| C118 | H125 | 1.090748 |
| C118 | C119 | 1.540487 |
| C118 | H137 | 1.089414 |
| C119 | H120 | 1.088070 |
| C119 | H122 | 1.088288 |
| C121 | S123 | 1.781419 |
| C121 | H139 | 1.096011 |
| C121 | H138 | 1.088915 |
| S123 | Cl127 | 1.999734 |
| S123 | O124 | 1.434954 |
| S123 | O126 | 1.428761 |
| O140 | C141 | 1.205697 |
| C141 | C142 | 1.502578 |
| C141 | C147 | 1.533499 |
| C142 | H159 | 1.090222 |
| C142 | H158 | 1.089540 |
| C142 | C143 | 1.528885 |
| C143 | H160 | 1.087050 |
| C143 | C144 | 1.547787 |
| C143 | C149 | 1.533481 |
| C144 | C146 | 1.528494 |
| C144 | C145 | 1.528984 |
| C144 | C147 | 1.548095 |
| C145 | H162 | 1.087409 |
| C145 | H163 | 1.086393 |
| C145 | H161 | 1.088442 |
| C146 | H164 | 1.086701 |
| C146 | H165 | 1.085640 |
| C146 | H166 | 1.084803 |
| C147 | C151 | 1.499450 |
| C147 | C148 | 1.548464 |
| C148 | C149 | 1.539406 |
| C148 | H155 | 1.088088 |
| C148 | H167 | 1.087112 |
| C149 | H150 | 1.088526 |
| C149 | H152 | 1.087526 |
| C151 | S153 | 1.797252 |
| C151 | H168 | 1.085421 |
| C151 | H169 | 1.085651 |
| S153 | O156 | 1.434518 |
| S153 | Cl157 | 2.048453 |
| S153 | O154 | 1.436754 |
| O170 | C171 | 1.212976 |
| C171 | C177 | 1.521921 |
| C171 | C172 | 1.497517 |
| C172 | H188 | 1.089830 |
| C172 | H189 | 1.090888 |
| C172 | C173 | 1.529817 |
| C173 | H190 | 1.085965 |
| C173 | C174 | 1.545562 |
| C173 | C179 | 1.534400 |
| C174 | C175 | 1.530363 |
| C174 | C176 | 1.523962 |
| C174 | C177 | 1.547915 |
| C175 | H193 | 1.087484 |
| C175 | H192 | 1.087691 |
| C175 | H191 | 1.087202 |
| C176 | H195 | 1.087108 |
| C176 | H196 | 1.083356 |
| C176 | H194 | 1.087210 |
| C177 | C178 | 1.549004 |
| C177 | C181 | 1.504231 |
| C178 | H197 | 1.088592 |
| C178 | H185 | 1.090908 |
| C178 | C179 | 1.541700 |
| C179 | H180 | 1.088661 |
| C179 | H182 | 1.087845 |
| C181 | S183 | 1.791041 |
| C181 | H198 | 1.087544 |
| C181 | H199 | 1.088449 |
| S183 | Cl187 | 2.044128 |
| S183 | O184 | 1.429870 |
| S183 | O186 | 1.430716 |
| O200 | C201 | 1.206365 |
| C201 | C202 | 1.510409 |
| C201 | C207 | 1.521161 |
| C202 | H219 | 1.089885 |
| C202 | H218 | 1.089760 |
| C202 | C203 | 1.532318 |
| C203 | C204 | 1.546503 |
| C203 | C209 | 1.532707 |
| C203 | H220 | 1.086834 |
| C204 | C206 | 1.523722 |
| C204 | C207 | 1.554409 |
| C204 | C205 | 1.529162 |
| C205 | H222 | 1.086516 |
| C205 | H221 | 1.086538 |
| C205 | H223 | 1.085655 |
| C206 | H226 | 1.081195 |
| C206 | H225 | 1.085374 |
| C206 | H224 | 1.086113 |
| C207 | C211 | 1.501754 |
| C207 | C208 | 1.545621 |
| C208 | H215 | 1.089545 |
| C208 | H227 | 1.089152 |
| C208 | C209 | 1.541930 |
| C209 | H212 | 1.086063 |
| C209 | H210 | 1.088313 |
| C211 | H229 | 1.086083 |
| C211 | H228 | 1.088209 |
| C211 | S213 | 1.798533 |
| S213 | O216 | 1.438519 |
| S213 | O214 | 1.428124 |
| S213 | Cl217 | 2.047722 |
| O230 | C231 | 1.208837 |
| C231 | C232 | 1.495791 |
| C231 | C237 | 1.514954 |
| C232 | H249 | 1.090878 |
| C232 | H248 | 1.089364 |
| C232 | C233 | 1.534085 |
| C233 | C234 | 1.548071 |
| C233 | H250 | 1.086389 |
| C233 | C239 | 1.535086 |
| C234 | C237 | 1.554607 |
| C234 | C235 | 1.529965 |
| C234 | C236 | 1.525130 |
| C235 | H252 | 1.086677 |
| C235 | H251 | 1.087476 |
| C235 | H253 | 1.086236 |
| C236 | H255 | 1.087367 |
| C236 | H254 | 1.086443 |
| C236 | H256 | 1.082985 |
| C237 | C238 | 1.544386 |
| C237 | C241 | 1.493757 |
| C238 | H245 | 1.089143 |
| C238 | C239 | 1.540661 |
| C238 | H257 | 1.089549 |
| C239 | H240 | 1.087646 |
| C239 | H242 | 1.087985 |
| C241 | S243 | 1.825246 |
| C241 | H259 | 1.086799 |
| C241 | H258 | 1.085577 |
| S243 | O246 | 1.444475 |
| S243 | O244 | 1.431512 |
| S243 | Cl247 | 2.021274 |
| O260 | C261 | 1.207378 |
| C261 | C267 | 1.518994 |
| C261 | C262 | 1.507490 |
| C262 | C263 | 1.531768 |
| C262 | H279 | 1.089939 |
| C262 | H278 | 1.088874 |
| C263 | H280 | 1.086882 |
| C263 | C269 | 1.533402 |
| C263 | C264 | 1.546815 |
| C264 | C267 | 1.556176 |
| C264 | C266 | 1.525478 |
| C264 | C265 | 1.529784 |
| C265 | H282 | 1.087063 |
| C265 | H283 | 1.085399 |
| C265 | H281 | 1.087181 |
| C266 | H284 | 1.087431 |
| C266 | H285 | 1.087280 |
| C266 | H286 | 1.083320 |
| C267 | C271 | 1.503357 |
| C267 | C268 | 1.547505 |
| C268 | H275 | 1.089581 |
| C268 | H287 | 1.088553 |
| C268 | C269 | 1.541351 |
| C269 | H272 | 1.087667 |
| C269 | H270 | 1.088494 |
| C271 | H289 | 1.086442 |
| C271 | H288 | 1.085510 |
| C271 | S273 | 1.798328 |
| S273 | O276 | 1.432539 |
| S273 | O274 | 1.428082 |
| S273 | Cl277 | 2.031629 |
| O290 | C291 | 1.206125 |
| C291 | C297 | 1.522281 |
| C291 | C292 | 1.504340 |
| C292 | H308 | 1.089607 |
| C292 | C293 | 1.533395 |
| C292 | H309 | 1.091541 |
| C293 | C294 | 1.545899 |
| C293 | H310 | 1.086989 |
| C293 | C299 | 1.531464 |
| C294 | C295 | 1.528967 |
| C294 | C296 | 1.526329 |
| C294 | C297 | 1.555446 |
| C295 | H312 | 1.087100 |
| C295 | H311 | 1.087480 |
| C295 | H313 | 1.085596 |
| C296 | H314 | 1.087227 |
| C296 | H316 | 1.083504 |
| C296 | H315 | 1.087310 |
| C297 | C298 | 1.547521 |
| C297 | C301 | 1.501513 |
| C298 | H305 | 1.089491 |
| C298 | C299 | 1.541918 |
| C298 | H317 | 1.090199 |
| C299 | H302 | 1.088849 |
| C299 | H300 | 1.089650 |
| C301 | H319 | 1.086652 |
| C301 | H318 | 1.085159 |
| C301 | S303 | 1.800924 |
| S303 | O306 | 1.432495 |
| S303 | Cl307 | 2.028270 |
| S303 | O304 | 1.424064 |
| O320 | C321 | 1.207207 |
| C321 | C327 | 1.521954 |
| C321 | C322 | 1.506119 |
| C322 | H338 | 1.087654 |
| C322 | H339 | 1.089575 |
| C322 | C323 | 1.531197 |
| C323 | H340 | 1.086232 |
| C323 | C329 | 1.532187 |
| C323 | C324 | 1.547416 |
| C324 | C325 | 1.530330 |
| C324 | C327 | 1.557234 |
| C324 | C326 | 1.523545 |
| C325 | H342 | 1.087184 |
| C325 | H341 | 1.087588 |
| C325 | H343 | 1.085258 |
| C326 | H346 | 1.082769 |
| C326 | H344 | 1.087050 |
| C326 | H345 | 1.086922 |
| C327 | C328 | 1.544020 |
| C327 | C331 | 1.503451 |
| C328 | H347 | 1.088784 |
| C328 | C329 | 1.538299 |
| C328 | H335 | 1.088733 |
| C329 | H332 | 1.087178 |
| C329 | H330 | 1.086355 |
| C331 | H349 | 1.086485 |
| C331 | H348 | 1.085149 |
| C331 | S333 | 1.803507 |
| S333 | O336 | 1.430261 |
| S333 | O334 | 1.426619 |
| S333 | Cl337 | 2.045632 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -17532.72369850 | Eh |
| Nuclear Repulsion | 80404.89822499 | Eh |
| Electronic Energy | -97937.62192349 | Eh |
| One Electron Energy | -184595.37908967 | Eh |
| Two Electron Energy | 86657.75716619 | Eh |
| Potential Energy | -35020.87894741 | Eh |
| Kinetic Energy | 17488.15524891 | Eh |
| Virial Ratio | 2.00254849 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.46234 | -38.49546 | 0.96689 |
| y | -14.61100 | 15.18173 | 0.57074 |
| z | 25.41666 | -18.59216 | 6.82450 |
| μ [Debye] | 17.57970 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -17532.7236985 | Eh |
| Final Single Point Energy | -17533.91556614 | |
| Nuclear Repulsion | 80404.89822499 | Eh |
Report data
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