GENERAL INFO
| Title: | /Camphor-based/BETFEL Cu-i_BETFEL |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330714 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C124H160CuN4O30 |
| 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 | N3 | 2.047420 |
| Cu1 | N29 | 2.031341 |
| Cu1 | N4 | 2.016890 |
| C2 | N15 | 1.166936 |
| N3 | C5 | 1.333840 |
| N3 | C9 | 1.356326 |
| 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 | H18 | 1.080497 |
| C7 | C8 | 1.383187 |
| C8 | H19 | 1.079289 |
| C8 | C9 | 1.387124 |
| C9 | C10 | 1.465844 |
| C10 | C11 | 1.388254 |
| C11 | C12 | 1.387929 |
| C11 | H20 | 1.079125 |
| C12 | H22 | 1.080280 |
| C12 | C13 | 1.385993 |
| C13 | H21 | 1.078955 |
| C13 | C14 | 1.389515 |
| C14 | C30 | 1.465842 |
| C23 | H26 | 1.080472 |
| C23 | C28 | 1.383275 |
| C23 | C24 | 1.385195 |
| C24 | H27 | 1.079690 |
| C24 | C25 | 1.382478 |
| C25 | H32 | 1.079840 |
| C25 | N29 | 1.332202 |
| C28 | H31 | 1.078898 |
| C28 | C30 | 1.387139 |
| N29 | C30 | 1.355575 |
| H33 | C34 | 1.086239 |
| C34 | H37 | 1.098805 |
| C34 | C36 | 1.468579 |
| C34 | H35 | 1.086137 |
| C36 | H38 | 1.080089 |
| C36 | C40 | 1.406935 |
| H39 | C41 | 1.078723 |
| C40 | C41 | 1.414338 |
| C40 | C43 | 1.413745 |
| C41 | C44 | 1.374396 |
| H42 | C43 | 1.080892 |
| C43 | C46 | 1.376226 |
| C44 | H45 | 1.080841 |
| C44 | C47 | 1.395205 |
| C46 | H48 | 1.080578 |
| C46 | C47 | 1.391399 |
| C47 | H49 | 1.081266 |
| O50 | C54 | 1.206598 |
| O51 | C62 | 1.327144 |
| O51 | H63 | 0.973929 |
| O52 | C62 | 1.210492 |
| C53 | C59 | 1.548452 |
| C53 | C62 | 1.497715 |
| C53 | C54 | 1.529127 |
| C53 | C58 | 1.553639 |
| C54 | C55 | 1.502204 |
| C55 | H64 | 1.093256 |
| C55 | H65 | 1.088448 |
| C55 | C56 | 1.528966 |
| C56 | C57 | 1.532619 |
| C56 | C59 | 1.543806 |
| C56 | H66 | 1.087124 |
| C57 | H68 | 1.088485 |
| C57 | H67 | 1.088126 |
| C57 | C58 | 1.537901 |
| C58 | H69 | 1.090818 |
| C58 | H70 | 1.089523 |
| C59 | C61 | 1.531202 |
| C59 | C60 | 1.525132 |
| C60 | H73 | 1.087436 |
| C60 | H71 | 1.084001 |
| C60 | H72 | 1.086856 |
| C61 | H74 | 1.086304 |
| C61 | H76 | 1.087884 |
| C61 | H75 | 1.085886 |
| O77 | C81 | 1.204795 |
| O78 | H90 | 1.000813 |
| O78 | C89 | 1.309608 |
| O79 | C89 | 1.222040 |
| C80 | C86 | 1.557130 |
| C80 | C89 | 1.496805 |
| C80 | C81 | 1.523456 |
| C80 | C85 | 1.546802 |
| C81 | C82 | 1.508717 |
| C82 | C83 | 1.529569 |
| C82 | H91 | 1.090038 |
| C82 | H92 | 1.089314 |
| C83 | C84 | 1.532565 |
| C83 | H93 | 1.087424 |
| C83 | C86 | 1.545391 |
| C84 | H94 | 1.088248 |
| C84 | H95 | 1.087963 |
| C84 | C85 | 1.537618 |
| C85 | H96 | 1.089084 |
| C85 | H97 | 1.088990 |
| C86 | C87 | 1.525727 |
| C86 | C88 | 1.528861 |
| C87 | H99 | 1.087281 |
| C87 | H98 | 1.083500 |
| C87 | H100 | 1.087806 |
| C88 | H103 | 1.087897 |
| C88 | H102 | 1.086999 |
| C88 | H101 | 1.085942 |
| O104 | C108 | 1.206394 |
| O105 | H117 | 1.008875 |
| O105 | C116 | 1.306068 |
| O106 | C116 | 1.222455 |
| C107 | C113 | 1.555441 |
| C107 | C108 | 1.521490 |
| C107 | C112 | 1.549011 |
| C107 | C116 | 1.497286 |
| C108 | C109 | 1.504265 |
| C109 | C110 | 1.530047 |
| C109 | H119 | 1.089977 |
| C109 | H118 | 1.090534 |
| C110 | C113 | 1.544796 |
| C110 | C111 | 1.532794 |
| C110 | H120 | 1.087489 |
| C111 | H122 | 1.088155 |
| C111 | C112 | 1.538181 |
| C111 | H121 | 1.088853 |
| C112 | H124 | 1.088788 |
| C112 | H123 | 1.088985 |
| C113 | C114 | 1.526900 |
| C113 | C115 | 1.526240 |
| C114 | H125 | 1.083790 |
| C114 | H126 | 1.087674 |
| C114 | H127 | 1.088197 |
| C115 | H128 | 1.085203 |
| C115 | H130 | 1.087932 |
| C115 | H129 | 1.086661 |
| O131 | C135 | 1.206534 |
| O132 | H144 | 1.003056 |
| O132 | C143 | 1.308139 |
| O133 | C143 | 1.220684 |
| C134 | C140 | 1.557322 |
| C134 | C135 | 1.519453 |
| C134 | C139 | 1.547945 |
| C134 | C143 | 1.498519 |
| C135 | C136 | 1.508019 |
| C136 | H146 | 1.089722 |
| C136 | H145 | 1.090690 |
| C136 | C137 | 1.529646 |
| C137 | C140 | 1.543491 |
| C137 | H147 | 1.086037 |
| C137 | C138 | 1.533920 |
| C138 | H149 | 1.087812 |
| C138 | C139 | 1.539218 |
| C138 | H148 | 1.088882 |
| C139 | H151 | 1.088716 |
| C139 | H150 | 1.089632 |
| C140 | C142 | 1.529224 |
| C140 | C141 | 1.525075 |
| C141 | H154 | 1.087821 |
| C141 | H153 | 1.086185 |
| C141 | H152 | 1.083438 |
| C142 | H156 | 1.087276 |
| C142 | H155 | 1.086070 |
| C142 | H157 | 1.087364 |
| O158 | C162 | 1.206267 |
| O159 | C170 | 1.306892 |
| O159 | H171 | 1.004602 |
| O160 | C170 | 1.222562 |
| C161 | C170 | 1.497879 |
| C161 | C162 | 1.523219 |
| C161 | C166 | 1.551683 |
| C161 | C167 | 1.552040 |
| C162 | C163 | 1.502160 |
| C163 | H172 | 1.089970 |
| C163 | C164 | 1.529838 |
| C163 | H173 | 1.091103 |
| C164 | H174 | 1.087089 |
| C164 | C165 | 1.532910 |
| C164 | C167 | 1.544693 |
| C165 | H175 | 1.088618 |
| C165 | H176 | 1.088107 |
| C165 | C166 | 1.537784 |
| C166 | H177 | 1.089444 |
| C166 | H178 | 1.088300 |
| C167 | C168 | 1.526192 |
| C167 | C169 | 1.527831 |
| C168 | H180 | 1.085785 |
| C168 | H181 | 1.088219 |
| C168 | H179 | 1.083918 |
| C169 | H184 | 1.087700 |
| C169 | H183 | 1.086731 |
| C169 | H182 | 1.085529 |
| O185 | C189 | 1.207780 |
| O186 | C197 | 1.328710 |
| O186 | H198 | 0.974810 |
| O187 | C197 | 1.210167 |
| C188 | C194 | 1.554011 |
| C188 | C189 | 1.522131 |
| C188 | C197 | 1.497851 |
| C188 | C193 | 1.548129 |
| C189 | C190 | 1.502938 |
| C190 | C191 | 1.528030 |
| C190 | H199 | 1.089700 |
| C190 | H200 | 1.091012 |
| C191 | C194 | 1.543423 |
| C191 | C192 | 1.532515 |
| C191 | H201 | 1.085811 |
| C192 | H202 | 1.088529 |
| C192 | H203 | 1.087908 |
| C192 | C193 | 1.538776 |
| C193 | H204 | 1.090099 |
| C193 | H205 | 1.088294 |
| C194 | C195 | 1.525276 |
| C194 | C196 | 1.527292 |
| C195 | H206 | 1.083367 |
| C195 | H208 | 1.088504 |
| C195 | H207 | 1.087033 |
| C196 | H210 | 1.087033 |
| C196 | H209 | 1.084933 |
| C196 | H211 | 1.088048 |
| O212 | C216 | 1.207764 |
| O213 | H225 | 0.974386 |
| O213 | C224 | 1.326627 |
| O214 | C224 | 1.210609 |
| C215 | C216 | 1.519444 |
| C215 | C220 | 1.547564 |
| C215 | C221 | 1.554281 |
| C215 | C224 | 1.498188 |
| C216 | C217 | 1.505729 |
| C217 | H226 | 1.091426 |
| C217 | H227 | 1.089441 |
| C217 | C218 | 1.529061 |
| C218 | C219 | 1.532991 |
| C218 | H228 | 1.087374 |
| C218 | C221 | 1.542862 |
| C219 | H229 | 1.088971 |
| C219 | H230 | 1.087737 |
| C219 | C220 | 1.537713 |
| C220 | H231 | 1.090995 |
| C220 | H232 | 1.088247 |
| C221 | C223 | 1.529801 |
| C221 | C222 | 1.524132 |
| C222 | H234 | 1.087602 |
| C222 | H235 | 1.088359 |
| C222 | H233 | 1.083559 |
| C223 | H238 | 1.087768 |
| C223 | H237 | 1.087012 |
| C223 | H236 | 1.086281 |
| O239 | C243 | 1.206220 |
| O240 | H252 | 0.999252 |
| O240 | C251 | 1.315181 |
| O241 | C251 | 1.211976 |
| C242 | C243 | 1.518021 |
| C242 | C251 | 1.505318 |
| C242 | C248 | 1.554593 |
| C242 | C247 | 1.547136 |
| C243 | C244 | 1.510160 |
| C244 | C245 | 1.529296 |
| C244 | H253 | 1.090305 |
| C244 | H254 | 1.089337 |
| C245 | H255 | 1.087305 |
| C245 | C246 | 1.534885 |
| C245 | C248 | 1.544048 |
| C246 | H257 | 1.088102 |
| C246 | C247 | 1.539968 |
| C246 | H256 | 1.089140 |
| C247 | H258 | 1.090997 |
| C247 | H259 | 1.088516 |
| C248 | C249 | 1.525265 |
| C248 | C250 | 1.529218 |
| C249 | H262 | 1.088108 |
| C249 | H260 | 1.083478 |
| C249 | H261 | 1.087137 |
| C250 | H264 | 1.087449 |
| C250 | H263 | 1.086112 |
| C250 | H265 | 1.086964 |
| O266 | C270 | 1.211717 |
| O267 | H279 | 0.974787 |
| O267 | C278 | 1.325591 |
| O268 | C278 | 1.208830 |
| C269 | C275 | 1.548651 |
| C269 | C274 | 1.555858 |
| C269 | C278 | 1.502602 |
| C269 | C270 | 1.516461 |
| C270 | C271 | 1.500578 |
| C271 | H280 | 1.090751 |
| C271 | H281 | 1.090233 |
| C271 | C272 | 1.528937 |
| C272 | C275 | 1.545770 |
| C272 | H282 | 1.086308 |
| C272 | C273 | 1.532514 |
| C273 | H284 | 1.087588 |
| C273 | C274 | 1.536870 |
| C273 | H283 | 1.088690 |
| C274 | H286 | 1.086788 |
| C274 | H285 | 1.089521 |
| C275 | C276 | 1.525945 |
| C275 | C277 | 1.528333 |
| C276 | H288 | 1.087219 |
| C276 | H287 | 1.083356 |
| C276 | H289 | 1.087395 |
| C277 | H291 | 1.085420 |
| C277 | H292 | 1.086642 |
| C277 | H290 | 1.085898 |
| O293 | C297 | 1.204057 |
| O294 | C305 | 1.324886 |
| O294 | H306 | 0.973619 |
| O295 | C305 | 1.209914 |
| C296 | C297 | 1.525489 |
| C296 | C302 | 1.553975 |
| C296 | C301 | 1.546043 |
| C296 | C305 | 1.498048 |
| C297 | C298 | 1.510248 |
| C298 | H307 | 1.090432 |
| C298 | C299 | 1.528576 |
| C298 | H308 | 1.089197 |
| C299 | H309 | 1.086884 |
| C299 | C302 | 1.545328 |
| C299 | C300 | 1.533822 |
| C300 | H311 | 1.087302 |
| C300 | H310 | 1.089013 |
| C300 | C301 | 1.539910 |
| C301 | H312 | 1.090248 |
| C301 | H313 | 1.089175 |
| C302 | C303 | 1.526426 |
| C302 | C304 | 1.529105 |
| C303 | H314 | 1.083076 |
| C303 | H315 | 1.087191 |
| C303 | H316 | 1.088318 |
| C304 | H317 | 1.085846 |
| C304 | H319 | 1.087441 |
| C304 | H318 | 1.087095 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -8942.95577441 | Eh |
| Nuclear Repulsion | 51378.66600303 | Eh |
| Electronic Energy | -60321.62177745 | Eh |
| One Electron Energy | -114729.67033452 | Eh |
| Two Electron Energy | 54408.04855708 | Eh |
| Potential Energy | -17855.14957575 | Eh |
| Kinetic Energy | 8912.19380134 | Eh |
| Virial Ratio | 2.00345167 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.22560 | 7.55039 | -3.67521 |
| y | -10.68617 | 9.81716 | -0.86901 |
| z | 8.26298 | -7.33294 | 0.93003 |
| μ [Debye] | 9.88603 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -8942.95577441 | Eh |
| Final Single Point Energy | -8943.86295477 | |
| Nuclear Repulsion | 51378.66600303 | Eh |
Report data
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