GENERAL INFO
| Title: | /Camphor-based/BUHYAE Cu-i_BUHYAE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330712 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C124H180CuN24O10 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D4 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | N3 | 2.047412 |
| Cu1 | C2 | 1.938772 |
| Cu1 | N29 | 2.031351 |
| Cu1 | N4 | 2.016896 |
| C2 | N15 | 1.166935 |
| N3 | C5 | 1.333849 |
| N3 | C9 | 1.356300 |
| N4 | C10 | 1.335269 |
| N4 | C14 | 1.333009 |
| C5 | H16 | 1.079921 |
| C5 | C6 | 1.382192 |
| C6 | H17 | 1.079694 |
| C6 | C7 | 1.386137 |
| C7 | H18 | 1.080502 |
| C7 | C8 | 1.383187 |
| C8 | C9 | 1.387052 |
| C8 | H19 | 1.079305 |
| C9 | C10 | 1.464792 |
| C10 | C11 | 1.388313 |
| C11 | C12 | 1.387542 |
| C11 | H20 | 1.081175 |
| C12 | H22 | 1.081033 |
| C12 | C13 | 1.384833 |
| C13 | C14 | 1.389392 |
| C13 | H21 | 1.079130 |
| C14 | C30 | 1.465950 |
| C23 | H26 | 1.080473 |
| C23 | C28 | 1.383267 |
| C23 | C24 | 1.385198 |
| C24 | H27 | 1.079683 |
| C24 | C25 | 1.382478 |
| C25 | H32 | 1.079842 |
| C25 | N29 | 1.332193 |
| C28 | H31 | 1.078899 |
| C28 | C30 | 1.387161 |
| N29 | C30 | 1.355554 |
| H33 | C34 | 1.086255 |
| C34 | C36 | 1.468663 |
| C34 | H35 | 1.086085 |
| C34 | H37 | 1.098889 |
| C36 | H38 | 1.080188 |
| C36 | C40 | 1.406856 |
| H39 | C41 | 1.078787 |
| C40 | C41 | 1.414325 |
| C40 | C43 | 1.412920 |
| C41 | C44 | 1.375107 |
| H42 | C43 | 1.082691 |
| C43 | C46 | 1.366976 |
| C44 | C47 | 1.402297 |
| C44 | H45 | 1.080763 |
| C46 | H48 | 1.090565 |
| C46 | C47 | 1.391787 |
| C47 | H49 | 1.074119 |
| O50 | C54 | 1.218703 |
| N51 | N52 | 1.317148 |
| N51 | C55 | 1.282358 |
| N52 | H64 | 1.017527 |
| N52 | H63 | 1.023423 |
| C53 | C59 | 1.549214 |
| C53 | C62 | 1.514082 |
| C53 | C54 | 1.522949 |
| C53 | C58 | 1.550069 |
| C54 | C55 | 1.459353 |
| C55 | C56 | 1.512504 |
| C56 | C57 | 1.538754 |
| C56 | H65 | 1.087631 |
| C56 | C59 | 1.543634 |
| C57 | H67 | 1.089761 |
| C57 | H66 | 1.089824 |
| C57 | C58 | 1.540369 |
| C58 | H68 | 1.090632 |
| C58 | H69 | 1.089648 |
| C59 | C61 | 1.525797 |
| C59 | C60 | 1.529601 |
| C60 | H75 | 1.087960 |
| C60 | H73 | 1.087444 |
| C60 | H74 | 1.088189 |
| C61 | H77 | 1.087969 |
| C61 | H78 | 1.088405 |
| C61 | H76 | 1.084211 |
| C62 | H72 | 1.087315 |
| C62 | H70 | 1.087537 |
| C62 | H71 | 1.087856 |
| O79 | C83 | 1.228545 |
| N80 | N81 | 1.293695 |
| N80 | C84 | 1.288061 |
| N81 | H93 | 1.017479 |
| N81 | H92 | 1.017275 |
| C82 | C91 | 1.514461 |
| C82 | C83 | 1.525404 |
| C82 | C87 | 1.550825 |
| C82 | C88 | 1.549699 |
| C83 | C84 | 1.444685 |
| C84 | C85 | 1.515254 |
| C85 | C88 | 1.542310 |
| C85 | H94 | 1.087061 |
| C85 | C86 | 1.537312 |
| C86 | H96 | 1.089826 |
| C86 | C87 | 1.538660 |
| C86 | H95 | 1.089191 |
| C87 | H98 | 1.090181 |
| C87 | H97 | 1.090971 |
| C88 | C90 | 1.526429 |
| C88 | C89 | 1.530154 |
| C89 | H103 | 1.088243 |
| C89 | H102 | 1.088064 |
| C89 | H104 | 1.088090 |
| C90 | H107 | 1.088402 |
| C90 | H106 | 1.088117 |
| C90 | H105 | 1.084429 |
| C91 | H99 | 1.087745 |
| C91 | H100 | 1.087575 |
| C91 | H101 | 1.087730 |
| O108 | C112 | 1.215867 |
| N109 | N110 | 1.317508 |
| N109 | C113 | 1.283203 |
| N110 | H121 | 1.009789 |
| N110 | H122 | 1.014337 |
| C111 | C116 | 1.549954 |
| C111 | C112 | 1.524816 |
| C111 | C120 | 1.513910 |
| C111 | C117 | 1.548247 |
| C112 | C113 | 1.466311 |
| C113 | C114 | 1.510589 |
| C114 | C115 | 1.539657 |
| C114 | H123 | 1.087188 |
| C114 | C117 | 1.542784 |
| C115 | H124 | 1.090121 |
| C115 | H125 | 1.089127 |
| C115 | C116 | 1.540769 |
| C116 | H126 | 1.090871 |
| C116 | H127 | 1.089494 |
| C117 | C118 | 1.530135 |
| C117 | C119 | 1.525741 |
| C118 | H131 | 1.088460 |
| C118 | H132 | 1.088176 |
| C118 | H133 | 1.087747 |
| C119 | H134 | 1.084158 |
| C119 | H136 | 1.088122 |
| C119 | H135 | 1.087791 |
| C120 | H128 | 1.087495 |
| C120 | H129 | 1.088246 |
| C120 | H130 | 1.087588 |
| O137 | C141 | 1.215176 |
| N138 | C142 | 1.279666 |
| N138 | N139 | 1.319914 |
| N139 | H150 | 1.006720 |
| N139 | H151 | 1.013551 |
| C140 | C146 | 1.550042 |
| C140 | C149 | 1.513341 |
| C140 | C141 | 1.522966 |
| C140 | C145 | 1.548456 |
| C141 | C142 | 1.468283 |
| C142 | C143 | 1.510805 |
| C143 | C144 | 1.540732 |
| C143 | C146 | 1.542762 |
| C143 | H152 | 1.088813 |
| C144 | C145 | 1.538885 |
| C144 | H153 | 1.090285 |
| C144 | H154 | 1.088626 |
| C145 | H155 | 1.092058 |
| C145 | H156 | 1.089029 |
| C146 | C148 | 1.525285 |
| C146 | C147 | 1.530123 |
| C147 | H161 | 1.088691 |
| C147 | H162 | 1.087605 |
| C147 | H160 | 1.088502 |
| C148 | H163 | 1.083704 |
| C148 | H165 | 1.088338 |
| C148 | H164 | 1.087487 |
| C149 | H159 | 1.087582 |
| C149 | H157 | 1.087425 |
| C149 | H158 | 1.087557 |
| O166 | C170 | 1.217977 |
| N167 | C171 | 1.283096 |
| N167 | N168 | 1.308033 |
| N168 | H179 | 1.018260 |
| N168 | H180 | 1.014706 |
| C169 | C170 | 1.526677 |
| C169 | C175 | 1.548568 |
| C169 | C174 | 1.549827 |
| C169 | C178 | 1.513532 |
| C170 | C171 | 1.459335 |
| C171 | C172 | 1.516850 |
| C172 | C175 | 1.542078 |
| C172 | C173 | 1.539941 |
| C172 | H181 | 1.088759 |
| C173 | H183 | 1.089503 |
| C173 | C174 | 1.540224 |
| C173 | H182 | 1.090982 |
| C174 | H184 | 1.091246 |
| C174 | H185 | 1.089487 |
| C175 | C177 | 1.526379 |
| C175 | C176 | 1.529112 |
| C176 | H189 | 1.087347 |
| C176 | H191 | 1.087244 |
| C176 | H190 | 1.088200 |
| C177 | H192 | 1.084361 |
| C177 | H194 | 1.088489 |
| C177 | H193 | 1.087670 |
| C178 | H188 | 1.087207 |
| C178 | H186 | 1.087412 |
| C178 | H187 | 1.087979 |
| O195 | C199 | 1.218540 |
| N196 | C200 | 1.280429 |
| N196 | N197 | 1.310200 |
| N197 | H209 | 1.015339 |
| N197 | H208 | 1.016495 |
| C198 | C207 | 1.513899 |
| C198 | C204 | 1.549214 |
| C198 | C199 | 1.521424 |
| C198 | C203 | 1.549979 |
| C199 | C200 | 1.459705 |
| C200 | C201 | 1.513143 |
| C201 | C202 | 1.539642 |
| C201 | C204 | 1.542652 |
| C201 | H210 | 1.089116 |
| C202 | C203 | 1.540105 |
| C202 | H211 | 1.090425 |
| C202 | H212 | 1.089589 |
| C203 | H214 | 1.089711 |
| C203 | H213 | 1.091263 |
| C204 | C205 | 1.529207 |
| C204 | C206 | 1.525842 |
| C205 | H220 | 1.087606 |
| C205 | H219 | 1.087970 |
| C205 | H218 | 1.088234 |
| C206 | H221 | 1.084200 |
| C206 | H222 | 1.087705 |
| C206 | H223 | 1.088342 |
| C207 | H216 | 1.088212 |
| C207 | H217 | 1.087662 |
| C207 | H215 | 1.087651 |
| O224 | C228 | 1.214472 |
| N225 | C229 | 1.278712 |
| N225 | N226 | 1.315260 |
| N226 | H238 | 1.014541 |
| N226 | H237 | 1.011147 |
| C227 | C233 | 1.548570 |
| C227 | C228 | 1.526525 |
| C227 | C232 | 1.549035 |
| C227 | C236 | 1.513955 |
| C228 | C229 | 1.466434 |
| C229 | C230 | 1.515043 |
| C230 | H239 | 1.088134 |
| C230 | C231 | 1.539313 |
| C230 | C233 | 1.542919 |
| C231 | H240 | 1.091139 |
| C231 | H241 | 1.089639 |
| C231 | C232 | 1.539406 |
| C232 | H243 | 1.089396 |
| C232 | H242 | 1.089893 |
| C233 | C235 | 1.525888 |
| C233 | C234 | 1.529396 |
| C234 | H247 | 1.088149 |
| C234 | H248 | 1.088504 |
| C234 | H249 | 1.087606 |
| C235 | H251 | 1.087446 |
| C235 | H252 | 1.088277 |
| C235 | H250 | 1.084224 |
| C236 | H245 | 1.088061 |
| C236 | H244 | 1.087482 |
| C236 | H246 | 1.087597 |
| O253 | C257 | 1.216248 |
| N254 | C258 | 1.278286 |
| N254 | N255 | 1.321122 |
| N255 | H266 | 1.006734 |
| N255 | H267 | 1.014501 |
| C256 | C265 | 1.513188 |
| C256 | C257 | 1.518507 |
| C256 | C262 | 1.550159 |
| C256 | C261 | 1.550679 |
| C257 | C258 | 1.468088 |
| C258 | C259 | 1.511770 |
| C259 | H268 | 1.089454 |
| C259 | C262 | 1.543858 |
| C259 | C260 | 1.538081 |
| C260 | H269 | 1.090107 |
| C260 | H270 | 1.089400 |
| C260 | C261 | 1.538338 |
| C261 | H272 | 1.089125 |
| C261 | H271 | 1.088133 |
| C262 | C264 | 1.525258 |
| C262 | C263 | 1.529777 |
| C263 | H278 | 1.087335 |
| C263 | H276 | 1.088348 |
| C263 | H277 | 1.088729 |
| C264 | H279 | 1.083956 |
| C264 | H281 | 1.088455 |
| C264 | H280 | 1.087543 |
| C265 | H275 | 1.087274 |
| C265 | H274 | 1.086284 |
| C265 | H273 | 1.086659 |
| O282 | C286 | 1.215487 |
| N283 | N284 | 1.319185 |
| N283 | C287 | 1.280671 |
| N284 | H295 | 1.006229 |
| N284 | H296 | 1.012947 |
| C285 | C290 | 1.549016 |
| C285 | C291 | 1.549188 |
| C285 | C294 | 1.514195 |
| C285 | C286 | 1.518188 |
| C286 | C287 | 1.466126 |
| C287 | C288 | 1.511381 |
| C288 | H297 | 1.088951 |
| C288 | C289 | 1.540277 |
| C288 | C291 | 1.543965 |
| C289 | H298 | 1.089604 |
| C289 | C290 | 1.539417 |
| C289 | H299 | 1.089041 |
| C290 | H301 | 1.088778 |
| C290 | H300 | 1.089748 |
| C291 | C293 | 1.524362 |
| C291 | C292 | 1.529540 |
| C292 | H306 | 1.088153 |
| C292 | H305 | 1.088528 |
| C292 | H307 | 1.087571 |
| C293 | H308 | 1.084054 |
| C293 | H310 | 1.086856 |
| C293 | H309 | 1.087568 |
| C294 | H302 | 1.087267 |
| C294 | H303 | 1.087693 |
| C294 | H304 | 1.087807 |
| O311 | C315 | 1.214380 |
| N312 | N313 | 1.317358 |
| N312 | C316 | 1.278189 |
| N313 | H325 | 1.013650 |
| N313 | H324 | 1.006098 |
| C314 | C323 | 1.513354 |
| C314 | C320 | 1.548327 |
| C314 | C319 | 1.549772 |
| C314 | C315 | 1.526847 |
| C315 | C316 | 1.468550 |
| C316 | C317 | 1.515878 |
| C317 | C320 | 1.543033 |
| C317 | C318 | 1.539278 |
| C317 | H326 | 1.088510 |
| C318 | C319 | 1.540118 |
| C318 | H328 | 1.089499 |
| C318 | H327 | 1.090859 |
| C319 | H329 | 1.090831 |
| C319 | H330 | 1.089485 |
| C320 | C322 | 1.525909 |
| C320 | C321 | 1.529318 |
| C321 | H336 | 1.087662 |
| C321 | H335 | 1.088144 |
| C321 | H334 | 1.088410 |
| C322 | H337 | 1.084199 |
| C322 | H339 | 1.088280 |
| C322 | H338 | 1.087764 |
| C323 | H331 | 1.087843 |
| C323 | H332 | 1.087978 |
| C323 | H333 | 1.086833 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -8544.84952586 | Eh |
| Nuclear Repulsion | 50971.12163732 | Eh |
| Electronic Energy | -59515.97116318 | Eh |
| One Electron Energy | -113349.66105840 | Eh |
| Two Electron Energy | 53833.68989522 | Eh |
| Potential Energy | -17059.53163836 | Eh |
| Kinetic Energy | 8514.68211249 | Eh |
| Virial Ratio | 2.00354299 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.34544 | 9.80214 | 3.45669 |
| y | -9.06147 | 11.06169 | 2.00022 |
| z | 5.63519 | -4.92277 | 0.71242 |
| μ [Debye] | 10.31142 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -8544.84952586 | Eh |
| Final Single Point Energy | -8545.80225545 | |
| Nuclear Repulsion | 50971.12163732 | Eh |
Report data
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