GENERAL INFO
| Title: | /Camphor-based/BETFEL Cu_BETFEL |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330715 |
| 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 | N3 | 2.047420 |
| Cu1 | C2 | 1.938788 |
| Cu1 | N29 | 2.031341 |
| Cu1 | N4 | 2.016890 |
| C2 | N15 | 1.166936 |
| N3 | C5 | 1.333840 |
| N3 | C9 | 1.356325 |
| N4 | C14 | 1.332962 |
| N4 | C10 | 1.334156 |
| C5 | C6 | 1.382177 |
| C5 | H16 | 1.079925 |
| C6 | C7 | 1.386139 |
| C6 | H17 | 1.079686 |
| C7 | H18 | 1.080498 |
| C7 | C8 | 1.383188 |
| C8 | H19 | 1.079288 |
| C8 | C9 | 1.387124 |
| C9 | C10 | 1.465843 |
| C10 | C11 | 1.388253 |
| C11 | H20 | 1.079126 |
| C11 | C12 | 1.387930 |
| 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 | C24 | 1.385194 |
| C23 | C28 | 1.383275 |
| C24 | C25 | 1.382480 |
| C24 | H27 | 1.079690 |
| C25 | N29 | 1.332201 |
| C25 | H32 | 1.079839 |
| C28 | H31 | 1.078898 |
| C28 | C30 | 1.387139 |
| N29 | C30 | 1.355575 |
| H33 | C34 | 1.086251 |
| C34 | C36 | 1.468562 |
| C34 | H35 | 1.086133 |
| C34 | H37 | 1.098810 |
| C36 | C40 | 1.406938 |
| C36 | H38 | 1.080089 |
| H39 | C41 | 1.078722 |
| C40 | C41 | 1.414320 |
| C40 | C43 | 1.413745 |
| C41 | C44 | 1.374413 |
| H42 | C43 | 1.080893 |
| C43 | C46 | 1.376226 |
| C44 | H45 | 1.080840 |
| C44 | C47 | 1.395206 |
| C46 | H48 | 1.080578 |
| C46 | C47 | 1.391399 |
| C47 | H49 | 1.081266 |
| O50 | C54 | 1.205153 |
| O51 | H63 | 1.000091 |
| O51 | C62 | 1.314230 |
| O52 | C62 | 1.216869 |
| C53 | C54 | 1.530661 |
| C53 | C62 | 1.496930 |
| C53 | C58 | 1.553823 |
| C53 | C59 | 1.543421 |
| C54 | C55 | 1.503094 |
| C55 | H64 | 1.089687 |
| C55 | C56 | 1.528721 |
| C55 | H65 | 1.090461 |
| C56 | H66 | 1.086725 |
| C56 | C57 | 1.534828 |
| C56 | C59 | 1.545646 |
| C57 | H68 | 1.088245 |
| C57 | H67 | 1.089000 |
| C57 | C58 | 1.537898 |
| C58 | H69 | 1.088918 |
| C58 | H70 | 1.089442 |
| C59 | C60 | 1.526180 |
| C59 | C61 | 1.528291 |
| C60 | H73 | 1.087062 |
| C60 | H71 | 1.083843 |
| C60 | H72 | 1.087359 |
| C61 | H75 | 1.085883 |
| C61 | H74 | 1.085871 |
| C61 | H76 | 1.087433 |
| O77 | C81 | 1.205485 |
| O78 | H90 | 0.974950 |
| O78 | C89 | 1.324230 |
| O79 | C89 | 1.211829 |
| C80 | C89 | 1.497765 |
| C80 | C86 | 1.547155 |
| C80 | C85 | 1.554772 |
| C80 | C81 | 1.527084 |
| C81 | C82 | 1.505217 |
| C82 | C83 | 1.530390 |
| C82 | H91 | 1.090543 |
| C82 | H92 | 1.089314 |
| C83 | C84 | 1.531750 |
| C83 | H93 | 1.087523 |
| C83 | C86 | 1.546620 |
| C84 | C85 | 1.536129 |
| C84 | H95 | 1.087916 |
| C84 | H94 | 1.088173 |
| C85 | H97 | 1.088268 |
| C85 | H96 | 1.089359 |
| C86 | C87 | 1.525868 |
| C86 | C88 | 1.530648 |
| C87 | H99 | 1.087296 |
| C87 | H98 | 1.083864 |
| C87 | H100 | 1.087298 |
| C88 | H101 | 1.086518 |
| C88 | H103 | 1.087461 |
| C88 | H102 | 1.086297 |
| O104 | C108 | 1.208089 |
| O105 | H117 | 1.015608 |
| O105 | C116 | 1.311425 |
| O106 | C116 | 1.212759 |
| C107 | C112 | 1.549431 |
| C107 | C113 | 1.547634 |
| C107 | C116 | 1.506029 |
| C107 | C108 | 1.520556 |
| C108 | C109 | 1.508272 |
| C109 | H118 | 1.090420 |
| C109 | C110 | 1.531083 |
| C109 | H119 | 1.089445 |
| C110 | H120 | 1.087020 |
| C110 | C113 | 1.545852 |
| C110 | C111 | 1.533188 |
| C111 | H122 | 1.087932 |
| C111 | C112 | 1.537702 |
| C111 | H121 | 1.089088 |
| C112 | H124 | 1.088762 |
| C112 | H123 | 1.089545 |
| C113 | C114 | 1.524660 |
| C113 | C115 | 1.531123 |
| C114 | H125 | 1.083742 |
| C114 | H126 | 1.086327 |
| C114 | H127 | 1.087718 |
| C115 | H129 | 1.085875 |
| C115 | H130 | 1.087833 |
| C115 | H128 | 1.086412 |
| O131 | C135 | 1.206115 |
| O132 | H144 | 0.973771 |
| O132 | C143 | 1.327233 |
| O133 | C143 | 1.210408 |
| C134 | C143 | 1.496302 |
| C134 | C139 | 1.545768 |
| C134 | C135 | 1.520988 |
| C134 | C140 | 1.553053 |
| C135 | C136 | 1.507849 |
| C136 | H146 | 1.089256 |
| C136 | H145 | 1.090363 |
| C136 | C137 | 1.529522 |
| C137 | H147 | 1.087251 |
| C137 | C138 | 1.532675 |
| C137 | C140 | 1.544107 |
| C138 | H149 | 1.086109 |
| C138 | H148 | 1.087775 |
| C138 | C139 | 1.537112 |
| C139 | H151 | 1.088896 |
| C139 | H150 | 1.090531 |
| C140 | C141 | 1.525984 |
| C140 | C142 | 1.529042 |
| C141 | H154 | 1.088448 |
| C141 | H152 | 1.083522 |
| C141 | H153 | 1.087704 |
| C142 | H155 | 1.085872 |
| C142 | H157 | 1.087404 |
| C142 | H156 | 1.086925 |
| O158 | C162 | 1.204500 |
| O159 | C170 | 1.324738 |
| O159 | H171 | 0.974598 |
| O160 | C170 | 1.211463 |
| C161 | C166 | 1.555555 |
| C161 | C167 | 1.544188 |
| C161 | C170 | 1.497582 |
| C161 | C162 | 1.528070 |
| C162 | C163 | 1.503207 |
| C163 | H172 | 1.090151 |
| C163 | C164 | 1.527945 |
| C163 | H173 | 1.089882 |
| C164 | H174 | 1.087301 |
| C164 | C167 | 1.546072 |
| C164 | C165 | 1.534297 |
| C165 | H175 | 1.089000 |
| C165 | H176 | 1.087964 |
| C165 | C166 | 1.537358 |
| C166 | H177 | 1.088621 |
| C166 | H178 | 1.089029 |
| C167 | C168 | 1.525971 |
| C167 | C169 | 1.528602 |
| C168 | H179 | 1.083628 |
| C168 | H181 | 1.085865 |
| C168 | H180 | 1.086709 |
| C169 | H182 | 1.085704 |
| C169 | H184 | 1.087427 |
| C169 | H183 | 1.086865 |
| O185 | C189 | 1.211344 |
| O186 | C197 | 1.325941 |
| O186 | H198 | 0.973718 |
| O187 | C197 | 1.209315 |
| C188 | C197 | 1.498772 |
| C188 | C193 | 1.547328 |
| C188 | C189 | 1.516583 |
| C188 | C194 | 1.559996 |
| C189 | C190 | 1.501982 |
| C190 | H199 | 1.091634 |
| C190 | H200 | 1.089206 |
| C190 | C191 | 1.529075 |
| C191 | C192 | 1.533345 |
| C191 | C194 | 1.543277 |
| C191 | H201 | 1.087163 |
| C192 | H202 | 1.087546 |
| C192 | C193 | 1.539274 |
| C192 | H203 | 1.087133 |
| C193 | H204 | 1.090852 |
| C193 | H205 | 1.089464 |
| C194 | C196 | 1.528730 |
| C194 | C195 | 1.525237 |
| C195 | H208 | 1.087866 |
| C195 | H206 | 1.082989 |
| C195 | H207 | 1.087435 |
| C196 | H209 | 1.086153 |
| C196 | H210 | 1.087392 |
| C196 | H211 | 1.087387 |
| O212 | C216 | 1.206410 |
| O213 | H225 | 0.975210 |
| O213 | C224 | 1.327231 |
| O214 | C224 | 1.209708 |
| C215 | C216 | 1.526164 |
| C215 | C220 | 1.550189 |
| C215 | C221 | 1.550134 |
| C215 | C224 | 1.497726 |
| C216 | C217 | 1.501654 |
| C217 | H226 | 1.092229 |
| C217 | H227 | 1.089389 |
| C217 | C218 | 1.530126 |
| C218 | C221 | 1.545743 |
| C218 | H228 | 1.087749 |
| C218 | C219 | 1.532346 |
| C219 | H229 | 1.090352 |
| C219 | H230 | 1.088486 |
| C219 | C220 | 1.535980 |
| C220 | H231 | 1.090905 |
| C220 | H232 | 1.089898 |
| C221 | C222 | 1.524509 |
| C221 | C223 | 1.530983 |
| C222 | H234 | 1.087452 |
| C222 | H235 | 1.087797 |
| C222 | H233 | 1.083521 |
| C223 | H237 | 1.086078 |
| C223 | H236 | 1.086061 |
| C223 | H238 | 1.087609 |
| O239 | C243 | 1.204183 |
| O240 | C251 | 1.315655 |
| O240 | H252 | 0.985240 |
| O241 | C251 | 1.213120 |
| C242 | C243 | 1.521085 |
| C242 | C248 | 1.554867 |
| C242 | C247 | 1.547440 |
| C242 | C251 | 1.503336 |
| C243 | C244 | 1.513223 |
| C244 | H253 | 1.090402 |
| C244 | H254 | 1.089522 |
| C244 | C245 | 1.529412 |
| C245 | C248 | 1.543911 |
| C245 | H255 | 1.086606 |
| C245 | C246 | 1.533443 |
| C246 | H257 | 1.088283 |
| C246 | C247 | 1.539141 |
| C246 | H256 | 1.089032 |
| C247 | H259 | 1.089114 |
| C247 | H258 | 1.089868 |
| C248 | C250 | 1.528137 |
| C248 | C249 | 1.525740 |
| C249 | H262 | 1.088219 |
| C249 | H260 | 1.083455 |
| C249 | H261 | 1.086925 |
| C250 | H264 | 1.087444 |
| C250 | H265 | 1.086381 |
| C250 | H263 | 1.085950 |
| O266 | C270 | 1.205435 |
| O267 | H279 | 0.973858 |
| O267 | C278 | 1.323475 |
| O268 | C278 | 1.211256 |
| C269 | C275 | 1.553875 |
| C269 | C278 | 1.498279 |
| C269 | C270 | 1.523940 |
| C269 | C274 | 1.547056 |
| C270 | C271 | 1.509372 |
| C271 | H281 | 1.089549 |
| C271 | H280 | 1.090487 |
| C271 | C272 | 1.529369 |
| C272 | C275 | 1.544988 |
| C272 | C273 | 1.534807 |
| C272 | H282 | 1.087394 |
| C273 | H284 | 1.088093 |
| C273 | H283 | 1.088764 |
| C273 | C274 | 1.539445 |
| C274 | H286 | 1.088248 |
| C274 | H285 | 1.090119 |
| C275 | C276 | 1.525437 |
| C275 | C277 | 1.528203 |
| C276 | H289 | 1.088746 |
| C276 | H288 | 1.087756 |
| C276 | H287 | 1.083306 |
| C277 | H290 | 1.086261 |
| C277 | H292 | 1.087307 |
| C277 | H291 | 1.087073 |
| O293 | C297 | 1.203413 |
| O294 | C305 | 1.326021 |
| O294 | H306 | 0.974110 |
| O295 | C305 | 1.210489 |
| C296 | C297 | 1.523474 |
| C296 | C302 | 1.553413 |
| C296 | C301 | 1.545439 |
| C296 | C305 | 1.499331 |
| C297 | C298 | 1.513380 |
| C298 | H307 | 1.089954 |
| C298 | C299 | 1.529223 |
| C298 | H308 | 1.089554 |
| C299 | H309 | 1.086821 |
| C299 | C302 | 1.544486 |
| C299 | C300 | 1.534515 |
| C300 | C301 | 1.538897 |
| C300 | H310 | 1.088838 |
| C300 | H311 | 1.087916 |
| C301 | H312 | 1.089757 |
| C301 | H313 | 1.087920 |
| C302 | C303 | 1.523729 |
| C302 | C304 | 1.528056 |
| C303 | H314 | 1.083189 |
| C303 | H315 | 1.086368 |
| C303 | H316 | 1.087728 |
| C304 | H317 | 1.085897 |
| C304 | H318 | 1.087230 |
| C304 | H319 | 1.088058 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -8942.92456789 | Eh |
| Nuclear Repulsion | 52223.72579295 | Eh |
| Electronic Energy | -61166.65036084 | Eh |
| One Electron Energy | -116423.18314430 | Eh |
| Two Electron Energy | 55256.53278346 | Eh |
| Potential Energy | -17855.15486390 | Eh |
| Kinetic Energy | 8912.23029601 | Eh |
| Virial Ratio | 2.00344406 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.68352 | 8.11525 | -1.56828 |
| y | 3.29123 | -5.02243 | -1.73120 |
| z | 30.06054 | -25.70611 | 4.35443 |
| μ [Debye] | 12.56009 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -8942.92456789 | Eh |
| Final Single Point Energy | -8943.84493022 | |
| Nuclear Repulsion | 52223.72579295 | Eh |
Report data
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