GENERAL INFO
| Title: | /Camphor-based/CAMPQU03 Cu_CAMPQU03 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330709 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C124H160CuN4O20 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D4 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | N3 | 2.047419 |
| Cu1 | C2 | 1.938789 |
| Cu1 | N29 | 2.031342 |
| Cu1 | N4 | 2.016890 |
| C2 | N15 | 1.166936 |
| N3 | C5 | 1.333840 |
| N3 | C9 | 1.356326 |
| N4 | C14 | 1.332962 |
| N4 | C10 | 1.334157 |
| C5 | H16 | 1.079925 |
| C5 | C6 | 1.382174 |
| C6 | H17 | 1.079685 |
| C6 | C7 | 1.386140 |
| C7 | C8 | 1.383187 |
| C7 | H18 | 1.080497 |
| C8 | C9 | 1.387124 |
| C8 | H19 | 1.079289 |
| C9 | C10 | 1.465844 |
| C10 | C11 | 1.388254 |
| C11 | H20 | 1.079126 |
| C11 | C12 | 1.387929 |
| C12 | H22 | 1.080280 |
| C12 | C13 | 1.385993 |
| C13 | C14 | 1.389515 |
| C13 | H21 | 1.078955 |
| C14 | C30 | 1.465842 |
| C23 | H26 | 1.080472 |
| C23 | C28 | 1.383275 |
| C23 | C24 | 1.385194 |
| C24 | C25 | 1.382499 |
| C24 | H27 | 1.079690 |
| C25 | H32 | 1.079840 |
| C25 | N29 | 1.332181 |
| C28 | H31 | 1.078898 |
| C28 | C30 | 1.387139 |
| N29 | C30 | 1.355574 |
| H33 | C34 | 1.086255 |
| C34 | H37 | 1.098820 |
| C34 | C36 | 1.468551 |
| C34 | H35 | 1.086123 |
| C36 | H38 | 1.080090 |
| C36 | C40 | 1.406939 |
| H39 | C41 | 1.078721 |
| C40 | C41 | 1.414311 |
| C40 | C43 | 1.413745 |
| C41 | C44 | 1.374422 |
| H42 | C43 | 1.080893 |
| C43 | C46 | 1.376226 |
| C44 | C47 | 1.395205 |
| C44 | H45 | 1.080839 |
| C46 | H48 | 1.080578 |
| C46 | C47 | 1.391399 |
| C47 | H49 | 1.081266 |
| C50 | H51 | 1.086662 |
| C50 | C75 | 1.544724 |
| C50 | C63 | 1.497391 |
| C50 | C53 | 1.543129 |
| C52 | C64 | 1.506230 |
| C52 | C75 | 1.552799 |
| C52 | C66 | 1.514147 |
| C52 | C60 | 1.546843 |
| C53 | H54 | 1.091614 |
| C53 | H55 | 1.087937 |
| C53 | C60 | 1.537556 |
| C56 | C75 | 1.529006 |
| C56 | H57 | 1.087293 |
| C56 | H58 | 1.087888 |
| C56 | H59 | 1.090610 |
| C60 | H62 | 1.088326 |
| C60 | H61 | 1.090707 |
| C63 | C64 | 1.537757 |
| C63 | O65 | 1.207474 |
| C64 | O74 | 1.206327 |
| C66 | H67 | 1.087125 |
| C66 | H69 | 1.086361 |
| C66 | H68 | 1.087817 |
| C70 | C75 | 1.523480 |
| C70 | H72 | 1.086776 |
| C70 | H71 | 1.087322 |
| C70 | H73 | 1.083663 |
| C76 | H77 | 1.086780 |
| C76 | C79 | 1.542195 |
| C76 | C101 | 1.543133 |
| C76 | C89 | 1.496708 |
| C78 | C86 | 1.550715 |
| C78 | C92 | 1.514563 |
| C78 | C90 | 1.507750 |
| C78 | C101 | 1.550398 |
| C79 | H81 | 1.087921 |
| C79 | H80 | 1.088987 |
| C79 | C86 | 1.538722 |
| C82 | H84 | 1.087877 |
| C82 | H83 | 1.087422 |
| C82 | H85 | 1.090117 |
| C82 | C101 | 1.527163 |
| C86 | H87 | 1.090379 |
| C86 | H88 | 1.088694 |
| C89 | C90 | 1.538357 |
| C89 | O91 | 1.207920 |
| C90 | O100 | 1.206966 |
| C92 | H93 | 1.087018 |
| C92 | H95 | 1.086516 |
| C92 | H94 | 1.086592 |
| C96 | C101 | 1.523218 |
| C96 | H97 | 1.087402 |
| C96 | H99 | 1.084162 |
| C96 | H98 | 1.087200 |
| C102 | H103 | 1.086537 |
| C102 | C105 | 1.541891 |
| C102 | C115 | 1.501018 |
| C102 | C127 | 1.542686 |
| C104 | C112 | 1.550592 |
| C104 | C118 | 1.514616 |
| C104 | C116 | 1.507354 |
| C104 | C127 | 1.551743 |
| C105 | H106 | 1.089889 |
| C105 | H107 | 1.088077 |
| C105 | C112 | 1.538783 |
| C108 | H111 | 1.089900 |
| C108 | C127 | 1.528332 |
| C108 | H109 | 1.087035 |
| C108 | H110 | 1.087580 |
| C112 | H114 | 1.088282 |
| C112 | H113 | 1.090222 |
| C115 | O117 | 1.206019 |
| C115 | C116 | 1.538550 |
| C116 | O126 | 1.205209 |
| C118 | H119 | 1.086890 |
| C118 | H120 | 1.086516 |
| C118 | H121 | 1.086329 |
| C122 | H125 | 1.083749 |
| C122 | H124 | 1.086177 |
| C122 | C127 | 1.522591 |
| C122 | H123 | 1.087102 |
| C128 | H129 | 1.086871 |
| C128 | C141 | 1.499602 |
| C128 | C131 | 1.542159 |
| C128 | C153 | 1.543066 |
| C130 | C144 | 1.514417 |
| C130 | C142 | 1.506235 |
| C130 | C138 | 1.548089 |
| C130 | C153 | 1.552101 |
| C131 | H132 | 1.089411 |
| C131 | H133 | 1.088112 |
| C131 | C138 | 1.537003 |
| C134 | H136 | 1.088094 |
| C134 | C153 | 1.528390 |
| C134 | H135 | 1.087404 |
| C134 | H137 | 1.090364 |
| C138 | H139 | 1.087660 |
| C138 | H140 | 1.088426 |
| C141 | O143 | 1.206861 |
| C141 | C142 | 1.538734 |
| C142 | O152 | 1.206431 |
| C144 | H147 | 1.086459 |
| C144 | H146 | 1.087949 |
| C144 | H145 | 1.087106 |
| C148 | C153 | 1.521771 |
| C148 | H149 | 1.087238 |
| C148 | H151 | 1.083852 |
| C148 | H150 | 1.086398 |
| C154 | C157 | 1.543131 |
| C154 | H155 | 1.086544 |
| C154 | C179 | 1.543395 |
| C154 | C167 | 1.499833 |
| C156 | C164 | 1.549374 |
| C156 | C170 | 1.513843 |
| C156 | C179 | 1.549735 |
| C156 | C168 | 1.506167 |
| C157 | C164 | 1.539574 |
| C157 | H158 | 1.090353 |
| C157 | H159 | 1.087957 |
| C160 | H162 | 1.086175 |
| C160 | H161 | 1.087614 |
| C160 | H163 | 1.091326 |
| C160 | C179 | 1.527119 |
| C164 | H165 | 1.090322 |
| C164 | H166 | 1.088601 |
| C167 | C168 | 1.539724 |
| C167 | O169 | 1.205808 |
| C168 | O178 | 1.206314 |
| C170 | H173 | 1.086360 |
| C170 | H171 | 1.087816 |
| C170 | H172 | 1.087849 |
| C174 | H177 | 1.084326 |
| C174 | H176 | 1.086851 |
| C174 | C179 | 1.522160 |
| C174 | H175 | 1.087152 |
| C180 | C193 | 1.499986 |
| C180 | C205 | 1.544258 |
| C180 | H181 | 1.086738 |
| C180 | C183 | 1.542651 |
| C182 | C194 | 1.502382 |
| C182 | C196 | 1.513756 |
| C182 | C190 | 1.550909 |
| C182 | C205 | 1.553302 |
| C183 | H185 | 1.087831 |
| C183 | H184 | 1.090036 |
| C183 | C190 | 1.539576 |
| C186 | H188 | 1.087715 |
| C186 | H189 | 1.090930 |
| C186 | H187 | 1.086793 |
| C186 | C205 | 1.528198 |
| C190 | H191 | 1.090220 |
| C190 | H192 | 1.088426 |
| C193 | O195 | 1.206598 |
| C193 | C194 | 1.538922 |
| C194 | O204 | 1.206727 |
| C196 | H197 | 1.088105 |
| C196 | H198 | 1.087256 |
| C196 | H199 | 1.086287 |
| C200 | H203 | 1.084102 |
| C200 | H202 | 1.086606 |
| C200 | C205 | 1.522677 |
| C200 | H201 | 1.087375 |
| C206 | C219 | 1.500000 |
| C206 | H207 | 1.086653 |
| C206 | C209 | 1.543307 |
| C206 | C231 | 1.542841 |
| C208 | C216 | 1.549022 |
| C208 | C220 | 1.508319 |
| C208 | C231 | 1.552578 |
| C208 | C222 | 1.514863 |
| C209 | C216 | 1.538954 |
| C209 | H210 | 1.089542 |
| C209 | H211 | 1.088094 |
| C212 | H214 | 1.087523 |
| C212 | H215 | 1.090320 |
| C212 | C231 | 1.529107 |
| C212 | H213 | 1.087420 |
| C216 | H218 | 1.088073 |
| C216 | H217 | 1.088784 |
| C219 | C220 | 1.537620 |
| C219 | O221 | 1.205516 |
| C220 | O230 | 1.206036 |
| C222 | H224 | 1.087508 |
| C222 | H223 | 1.087170 |
| C222 | H225 | 1.086506 |
| C226 | H228 | 1.086993 |
| C226 | H227 | 1.087198 |
| C226 | C231 | 1.523690 |
| C226 | H229 | 1.083652 |
| C232 | C245 | 1.495531 |
| C232 | H233 | 1.086832 |
| C232 | C235 | 1.544857 |
| C232 | C257 | 1.542027 |
| C234 | C242 | 1.549546 |
| C234 | C257 | 1.551310 |
| C234 | C246 | 1.508946 |
| C234 | C248 | 1.513262 |
| C235 | H237 | 1.087438 |
| C235 | H236 | 1.090486 |
| C235 | C242 | 1.539738 |
| C238 | H239 | 1.087699 |
| C238 | H240 | 1.087906 |
| C238 | C257 | 1.526636 |
| C238 | H241 | 1.089849 |
| C242 | H244 | 1.087807 |
| C242 | H243 | 1.090496 |
| C245 | O247 | 1.208156 |
| C245 | C246 | 1.538765 |
| C246 | O256 | 1.204819 |
| C248 | H250 | 1.087902 |
| C248 | H249 | 1.087003 |
| C248 | H251 | 1.086530 |
| C252 | H255 | 1.082983 |
| C252 | H254 | 1.086851 |
| C252 | H253 | 1.087771 |
| C252 | C257 | 1.521881 |
| C258 | C271 | 1.501912 |
| C258 | H259 | 1.086718 |
| C258 | C261 | 1.542866 |
| C258 | C283 | 1.544524 |
| C260 | C272 | 1.509208 |
| C260 | C274 | 1.515151 |
| C260 | C283 | 1.551234 |
| C260 | C268 | 1.550661 |
| C261 | C268 | 1.540413 |
| C261 | H263 | 1.088190 |
| C261 | H262 | 1.090637 |
| C264 | H265 | 1.087302 |
| C264 | H266 | 1.087752 |
| C264 | H267 | 1.089867 |
| C264 | C283 | 1.529549 |
| C268 | H270 | 1.088724 |
| C268 | H269 | 1.090119 |
| C271 | C272 | 1.539649 |
| C271 | O273 | 1.204945 |
| C272 | O282 | 1.205271 |
| C274 | H276 | 1.087778 |
| C274 | H275 | 1.086973 |
| C274 | H277 | 1.086402 |
| C278 | H280 | 1.086913 |
| C278 | C283 | 1.523209 |
| C278 | H279 | 1.087040 |
| C278 | H281 | 1.083937 |
| C284 | C287 | 1.542066 |
| C284 | C297 | 1.500327 |
| C284 | C309 | 1.543907 |
| C284 | H285 | 1.086968 |
| C286 | C300 | 1.514113 |
| C286 | C294 | 1.550741 |
| C286 | C298 | 1.508100 |
| C286 | C309 | 1.551061 |
| C287 | H288 | 1.089984 |
| C287 | H289 | 1.087544 |
| C287 | C294 | 1.538890 |
| C290 | H293 | 1.090969 |
| C290 | H291 | 1.088074 |
| C290 | C309 | 1.529496 |
| C290 | H292 | 1.088354 |
| C294 | H296 | 1.088875 |
| C294 | H295 | 1.089771 |
| C297 | C298 | 1.541410 |
| C297 | O299 | 1.206146 |
| C298 | O308 | 1.205104 |
| C300 | H303 | 1.087264 |
| C300 | H301 | 1.087562 |
| C300 | H302 | 1.087682 |
| C304 | H305 | 1.087622 |
| C304 | H306 | 1.087031 |
| C304 | C309 | 1.523109 |
| C304 | H307 | 1.083986 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -8189.94926627 | Eh |
| Nuclear Repulsion | 46084.63881290 | Eh |
| Electronic Energy | -54274.58807918 | Eh |
| One Electron Energy | -103118.10958363 | Eh |
| Two Electron Energy | 48843.52150445 | Eh |
| Potential Energy | -16351.60477585 | Eh |
| Kinetic Energy | 8161.65550958 | Eh |
| Virial Ratio | 2.00346667 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.28629 | 17.58562 | -0.70067 |
| y | -31.32072 | 28.69690 | -2.62383 |
| z | 37.62337 | -34.02072 | 3.60265 |
| μ [Debye] | 11.46757 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -8189.94926627 | Eh |
| Final Single Point Energy | -8190.83230364 | |
| Nuclear Repulsion | 46084.6388129 | Eh |
Report data
This HTML file
