GENERAL INFO
| Title: | /Camphor-based/FADDAP Cu_FADDAP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330703 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C124H160Br20CuN4O10 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D4 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | C2 | 1.938760 |
| Cu1 | N29 | 2.031337 |
| Cu1 | N3 | 2.047417 |
| Cu1 | N4 | 2.016890 |
| C2 | N15 | 1.166962 |
| N3 | C5 | 1.333712 |
| N3 | C9 | 1.356328 |
| N4 | C14 | 1.332961 |
| N4 | C10 | 1.334158 |
| C5 | H16 | 1.079941 |
| C5 | C6 | 1.382293 |
| C6 | H17 | 1.079693 |
| C6 | C7 | 1.386137 |
| C7 | C8 | 1.383190 |
| C7 | H18 | 1.080497 |
| C8 | H19 | 1.079288 |
| C8 | C9 | 1.387123 |
| C9 | C10 | 1.465844 |
| C10 | C11 | 1.388254 |
| C11 | H20 | 1.079126 |
| C11 | C12 | 1.387926 |
| C12 | C13 | 1.385994 |
| C12 | H22 | 1.080281 |
| C13 | H21 | 1.078953 |
| C13 | C14 | 1.389517 |
| C14 | C30 | 1.465842 |
| C23 | C28 | 1.383285 |
| C23 | H26 | 1.080464 |
| C23 | C24 | 1.385194 |
| C24 | H27 | 1.079704 |
| C24 | C25 | 1.382463 |
| C25 | H32 | 1.079842 |
| C25 | N29 | 1.332205 |
| C28 | C30 | 1.387139 |
| C28 | H31 | 1.078899 |
| N29 | C30 | 1.355575 |
| H33 | C34 | 1.086227 |
| C34 | C36 | 1.468585 |
| C34 | H37 | 1.098539 |
| C34 | H35 | 1.086343 |
| C36 | H38 | 1.080093 |
| C36 | C40 | 1.406937 |
| H39 | C41 | 1.078720 |
| C40 | C43 | 1.413745 |
| C40 | C41 | 1.414321 |
| C41 | C44 | 1.374411 |
| H42 | C43 | 1.080893 |
| C43 | C46 | 1.376225 |
| C44 | C47 | 1.395205 |
| C44 | H45 | 1.080841 |
| C46 | H48 | 1.080578 |
| C46 | C47 | 1.391399 |
| C47 | H49 | 1.081266 |
| Br50 | C60 | 1.942109 |
| Br51 | C62 | 1.911414 |
| O52 | C54 | 1.209235 |
| C53 | C54 | 1.520218 |
| C53 | C62 | 1.504513 |
| C53 | C58 | 1.547193 |
| C53 | C59 | 1.554234 |
| C54 | C55 | 1.503541 |
| C55 | H64 | 1.090898 |
| C55 | C56 | 1.528088 |
| C55 | H63 | 1.091963 |
| C56 | H65 | 1.088748 |
| C56 | C57 | 1.533991 |
| C56 | C59 | 1.544707 |
| C57 | H66 | 1.088793 |
| C57 | H67 | 1.089127 |
| C57 | C58 | 1.538847 |
| C58 | H69 | 1.090152 |
| C58 | H68 | 1.091516 |
| C59 | C61 | 1.525122 |
| C59 | C60 | 1.524624 |
| C60 | H71 | 1.089587 |
| C60 | H70 | 1.090277 |
| C61 | H72 | 1.089757 |
| C61 | H73 | 1.084468 |
| C61 | H74 | 1.088998 |
| C62 | H76 | 1.092253 |
| C62 | H75 | 1.090708 |
| Br77 | C87 | 1.955493 |
| Br78 | C89 | 1.927911 |
| O79 | C81 | 1.207343 |
| C80 | C85 | 1.549091 |
| C80 | C89 | 1.505094 |
| C80 | C86 | 1.552824 |
| C80 | C81 | 1.520649 |
| C81 | C82 | 1.505133 |
| C82 | H91 | 1.089255 |
| C82 | H90 | 1.089790 |
| C82 | C83 | 1.530378 |
| C83 | H92 | 1.086706 |
| C83 | C84 | 1.531668 |
| C83 | C86 | 1.545071 |
| C84 | C85 | 1.538403 |
| C84 | H93 | 1.087747 |
| C84 | H94 | 1.087519 |
| C85 | H95 | 1.090223 |
| C85 | H96 | 1.091216 |
| C86 | C88 | 1.525118 |
| C86 | C87 | 1.526654 |
| C87 | H98 | 1.089475 |
| C87 | H97 | 1.088864 |
| C88 | H100 | 1.083892 |
| C88 | H99 | 1.088074 |
| C88 | H101 | 1.088932 |
| C89 | H102 | 1.089041 |
| C89 | H103 | 1.089312 |
| Br104 | C114 | 1.939119 |
| Br105 | C116 | 1.944294 |
| O106 | C108 | 1.208657 |
| C107 | C112 | 1.547856 |
| C107 | C113 | 1.553184 |
| C107 | C108 | 1.522812 |
| C107 | C116 | 1.507169 |
| C108 | C109 | 1.503861 |
| C109 | H117 | 1.092738 |
| C109 | C110 | 1.530081 |
| C109 | H118 | 1.090120 |
| C110 | C111 | 1.532340 |
| C110 | H119 | 1.086855 |
| C110 | C113 | 1.546553 |
| C111 | H121 | 1.087252 |
| C111 | H120 | 1.087520 |
| C111 | C112 | 1.537303 |
| C112 | H122 | 1.090044 |
| C112 | H123 | 1.090043 |
| C113 | C114 | 1.527696 |
| C113 | C115 | 1.525169 |
| C114 | H125 | 1.090398 |
| C114 | H124 | 1.088752 |
| C115 | H127 | 1.083521 |
| C115 | H128 | 1.089687 |
| C115 | H126 | 1.089146 |
| C116 | H130 | 1.090353 |
| C116 | H129 | 1.089148 |
| Br131 | C141 | 1.961255 |
| Br132 | C143 | 1.942229 |
| O133 | C135 | 1.208165 |
| C134 | C143 | 1.506781 |
| C134 | C139 | 1.548782 |
| C134 | C140 | 1.553165 |
| C134 | C135 | 1.523349 |
| C135 | C136 | 1.500695 |
| C136 | H144 | 1.090507 |
| C136 | C137 | 1.529437 |
| C136 | H145 | 1.089739 |
| C137 | C140 | 1.545754 |
| C137 | H146 | 1.086292 |
| C137 | C138 | 1.533214 |
| C138 | H148 | 1.088398 |
| C138 | C139 | 1.538797 |
| C138 | H147 | 1.087756 |
| C139 | H149 | 1.090172 |
| C139 | H150 | 1.090103 |
| C140 | C141 | 1.527674 |
| C140 | C142 | 1.524420 |
| C141 | H151 | 1.087996 |
| C141 | H152 | 1.089721 |
| C142 | H153 | 1.088517 |
| C142 | H155 | 1.089293 |
| C142 | H154 | 1.083650 |
| C143 | H156 | 1.089502 |
| C143 | H157 | 1.089541 |
| Br158 | C168 | 1.916680 |
| Br159 | C170 | 1.942698 |
| O160 | C162 | 1.207703 |
| C161 | C170 | 1.504598 |
| C161 | C162 | 1.518181 |
| C161 | C166 | 1.547131 |
| C161 | C167 | 1.554077 |
| C162 | C163 | 1.510046 |
| C163 | H171 | 1.091889 |
| C163 | C164 | 1.530493 |
| C163 | H172 | 1.091037 |
| C164 | C167 | 1.546241 |
| C164 | H173 | 1.089038 |
| C164 | C165 | 1.534242 |
| C165 | H175 | 1.089004 |
| C165 | C166 | 1.539898 |
| C165 | H174 | 1.087851 |
| C166 | H176 | 1.090311 |
| C166 | H177 | 1.092015 |
| C167 | C168 | 1.524709 |
| C167 | C169 | 1.524416 |
| C168 | H179 | 1.091119 |
| C168 | H178 | 1.089906 |
| C169 | H181 | 1.083156 |
| C169 | H182 | 1.088753 |
| C169 | H180 | 1.089110 |
| C170 | H184 | 1.090355 |
| C170 | H183 | 1.088499 |
| Br185 | C195 | 1.901452 |
| Br186 | C197 | 1.968756 |
| O187 | C189 | 1.206322 |
| C188 | C194 | 1.551193 |
| C188 | C193 | 1.548685 |
| C188 | C189 | 1.520797 |
| C188 | C197 | 1.507650 |
| C189 | C190 | 1.507565 |
| C190 | C191 | 1.531807 |
| C190 | H199 | 1.090240 |
| C190 | H198 | 1.092288 |
| C191 | C194 | 1.544928 |
| C191 | H200 | 1.088657 |
| C191 | C192 | 1.533229 |
| C192 | H201 | 1.088422 |
| C192 | H202 | 1.088265 |
| C192 | C193 | 1.540114 |
| C193 | H203 | 1.089966 |
| C193 | H204 | 1.090631 |
| C194 | C196 | 1.527683 |
| C194 | C195 | 1.520709 |
| C195 | H205 | 1.086220 |
| C195 | H206 | 1.088918 |
| C196 | H208 | 1.083632 |
| C196 | H207 | 1.089182 |
| C196 | H209 | 1.089381 |
| C197 | H210 | 1.089100 |
| C197 | H211 | 1.090446 |
| Br212 | C222 | 1.935141 |
| Br213 | C224 | 1.965754 |
| O214 | C216 | 1.207510 |
| C215 | C221 | 1.554073 |
| C215 | C216 | 1.520877 |
| C215 | C220 | 1.548504 |
| C215 | C224 | 1.512998 |
| C216 | C217 | 1.511996 |
| C217 | C218 | 1.531980 |
| C217 | H226 | 1.090355 |
| C217 | H225 | 1.091257 |
| C218 | C219 | 1.532487 |
| C218 | H227 | 1.088407 |
| C218 | C221 | 1.544882 |
| C219 | H229 | 1.088407 |
| C219 | C220 | 1.538340 |
| C219 | H228 | 1.087160 |
| C220 | H231 | 1.090418 |
| C220 | H230 | 1.087560 |
| C221 | C223 | 1.524141 |
| C221 | C222 | 1.522936 |
| C222 | H232 | 1.087691 |
| C222 | H233 | 1.089307 |
| C223 | H235 | 1.082072 |
| C223 | H236 | 1.088773 |
| C223 | H234 | 1.087683 |
| C224 | H238 | 1.089712 |
| C224 | H237 | 1.088837 |
| Br239 | C249 | 1.953016 |
| Br240 | C251 | 1.941412 |
| O241 | C243 | 1.206013 |
| C242 | C248 | 1.554650 |
| C242 | C247 | 1.547029 |
| C242 | C243 | 1.526423 |
| C242 | C251 | 1.507194 |
| C243 | C244 | 1.506030 |
| C244 | H252 | 1.089599 |
| C244 | H253 | 1.089968 |
| C244 | C245 | 1.527817 |
| C245 | C248 | 1.544508 |
| C245 | H254 | 1.085262 |
| C245 | C246 | 1.531875 |
| C246 | H255 | 1.087320 |
| C246 | C247 | 1.538750 |
| C246 | H256 | 1.086711 |
| C247 | H257 | 1.089981 |
| C247 | H258 | 1.091346 |
| C248 | C250 | 1.524021 |
| C248 | C249 | 1.530283 |
| C249 | H260 | 1.089513 |
| C249 | H259 | 1.088156 |
| C250 | H263 | 1.089184 |
| C250 | H261 | 1.088919 |
| C250 | H262 | 1.083389 |
| C251 | H265 | 1.089036 |
| C251 | H264 | 1.089171 |
| Br266 | C276 | 1.934959 |
| Br267 | C278 | 1.947059 |
| O268 | C270 | 1.208231 |
| C269 | C275 | 1.554384 |
| C269 | C270 | 1.520846 |
| C269 | C274 | 1.546711 |
| C269 | C278 | 1.506229 |
| C270 | C271 | 1.501647 |
| C271 | H279 | 1.090072 |
| C271 | H280 | 1.090533 |
| C271 | C272 | 1.527601 |
| C272 | C273 | 1.532683 |
| C272 | C275 | 1.545795 |
| C272 | H281 | 1.087059 |
| C273 | H283 | 1.087774 |
| C273 | H282 | 1.087598 |
| C273 | C274 | 1.538435 |
| C274 | H284 | 1.090434 |
| C274 | H285 | 1.090542 |
| C275 | C276 | 1.528857 |
| C275 | C277 | 1.523928 |
| C276 | H287 | 1.090293 |
| C276 | H286 | 1.088187 |
| C277 | H290 | 1.089622 |
| C277 | H288 | 1.089704 |
| C277 | H289 | 1.083771 |
| C278 | H292 | 1.090168 |
| C278 | H291 | 1.089166 |
| Br293 | C303 | 1.923766 |
| Br294 | C305 | 1.970462 |
| O295 | C297 | 1.207844 |
| C296 | C305 | 1.506789 |
| C296 | C297 | 1.520313 |
| C296 | C301 | 1.549778 |
| C296 | C302 | 1.552955 |
| C297 | C298 | 1.506702 |
| C298 | H307 | 1.090463 |
| C298 | H306 | 1.091391 |
| C298 | C299 | 1.529103 |
| C299 | H308 | 1.087662 |
| C299 | C300 | 1.533746 |
| C299 | C302 | 1.546389 |
| C300 | H310 | 1.088668 |
| C300 | H309 | 1.088129 |
| C300 | C301 | 1.539458 |
| C301 | H311 | 1.089934 |
| C301 | H312 | 1.091291 |
| C302 | C304 | 1.525869 |
| C302 | C303 | 1.526076 |
| C303 | H314 | 1.089660 |
| C303 | H313 | 1.087013 |
| C304 | H316 | 1.084015 |
| C304 | H317 | 1.089449 |
| C304 | H315 | 1.089464 |
| C305 | H319 | 1.089650 |
| C305 | H318 | 1.088990 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -58918.72438142 | Eh |
| Nuclear Repulsion | 98326.92882383 | Eh |
| Electronic Energy | -157245.65320525 | Eh |
| One Electron Energy | -278168.41131435 | Eh |
| Two Electron Energy | 120922.75810910 | Eh |
| Potential Energy | -117740.18895135 | Eh |
| Kinetic Energy | 58821.46456993 | Eh |
| Virial Ratio | 2.00165347 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.38718 | 17.25864 | 4.87146 |
| y | -30.58185 | 28.19157 | -2.39028 |
| z | 78.08623 | -74.16521 | 3.92102 |
| μ [Debye] | 17.01656 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -58918.72438142 | Eh |
| Final Single Point Energy | -58919.79770735 | |
| Nuclear Repulsion | 98326.92882383 | Eh |
Report data
This HTML file
