GENERAL INFO
| Title: | /Camphor-based/FADDAP Cu-i_FADDAP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330702 |
| 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 | N29 | 2.031341 |
| Cu1 | C2 | 1.938788 |
| Cu1 | N3 | 2.047420 |
| Cu1 | N4 | 2.016890 |
| C2 | N15 | 1.166935 |
| N3 | C5 | 1.333840 |
| N3 | C9 | 1.356326 |
| N4 | C10 | 1.334156 |
| N4 | C14 | 1.332962 |
| C5 | H16 | 1.079925 |
| C5 | C6 | 1.382177 |
| C6 | H17 | 1.079685 |
| C6 | C7 | 1.386139 |
| C7 | H18 | 1.080498 |
| C7 | C8 | 1.383185 |
| C8 | H19 | 1.079290 |
| C8 | C9 | 1.387126 |
| C9 | C10 | 1.465843 |
| C10 | C11 | 1.388261 |
| C11 | H20 | 1.079126 |
| C11 | C12 | 1.387922 |
| C12 | H22 | 1.080280 |
| C12 | C13 | 1.385992 |
| C13 | C14 | 1.389517 |
| C13 | H21 | 1.078954 |
| C14 | C30 | 1.465842 |
| C23 | C24 | 1.385194 |
| C23 | H26 | 1.080472 |
| C23 | C28 | 1.383275 |
| C24 | C25 | 1.382480 |
| C24 | H27 | 1.079691 |
| C25 | H32 | 1.079839 |
| C25 | N29 | 1.332201 |
| C28 | H31 | 1.078898 |
| C28 | C30 | 1.387139 |
| N29 | C30 | 1.355575 |
| H33 | C34 | 1.086251 |
| C34 | H35 | 1.086132 |
| C34 | C36 | 1.468563 |
| C34 | H37 | 1.098811 |
| C36 | C40 | 1.406937 |
| C36 | H38 | 1.080089 |
| H39 | C41 | 1.078721 |
| C40 | C41 | 1.414322 |
| C40 | C43 | 1.413745 |
| C41 | C44 | 1.374411 |
| H42 | C43 | 1.080893 |
| C43 | C46 | 1.376226 |
| C44 | H45 | 1.080842 |
| C44 | C47 | 1.395203 |
| C46 | H48 | 1.080577 |
| C46 | C47 | 1.391403 |
| C47 | H49 | 1.081265 |
| Br50 | C60 | 1.953867 |
| Br51 | C62 | 1.932603 |
| O52 | C54 | 1.206464 |
| C53 | C58 | 1.549662 |
| C53 | C54 | 1.519256 |
| C53 | C59 | 1.552823 |
| C53 | C62 | 1.506496 |
| C54 | C55 | 1.507233 |
| C55 | H63 | 1.090950 |
| C55 | H64 | 1.090394 |
| C55 | C56 | 1.530650 |
| C56 | C57 | 1.533678 |
| C56 | H65 | 1.087455 |
| C56 | C59 | 1.547159 |
| C57 | H66 | 1.088200 |
| C57 | H67 | 1.088817 |
| C57 | C58 | 1.538822 |
| C58 | H68 | 1.090339 |
| C58 | H69 | 1.091231 |
| C59 | C60 | 1.528219 |
| C59 | C61 | 1.524356 |
| C60 | H70 | 1.088956 |
| C60 | H71 | 1.090547 |
| C61 | H72 | 1.088452 |
| C61 | H73 | 1.083707 |
| C61 | H74 | 1.088700 |
| C62 | H75 | 1.089368 |
| C62 | H76 | 1.092478 |
| Br77 | C87 | 1.968327 |
| Br78 | C89 | 1.924197 |
| O79 | C81 | 1.209864 |
| C80 | C81 | 1.516892 |
| C80 | C89 | 1.506626 |
| C80 | C85 | 1.547867 |
| C80 | C86 | 1.552528 |
| C81 | C82 | 1.507630 |
| C82 | H91 | 1.090758 |
| C82 | H90 | 1.090761 |
| C82 | C83 | 1.532405 |
| C83 | C84 | 1.531428 |
| C83 | H92 | 1.086957 |
| C83 | C86 | 1.546197 |
| C84 | H94 | 1.088625 |
| C84 | H93 | 1.086411 |
| C84 | C85 | 1.535996 |
| C85 | H95 | 1.087343 |
| C85 | H96 | 1.089946 |
| C86 | C88 | 1.524139 |
| C86 | C87 | 1.526996 |
| C87 | H97 | 1.089224 |
| C87 | H98 | 1.089973 |
| C88 | H99 | 1.088032 |
| C88 | H100 | 1.083089 |
| C88 | H101 | 1.088523 |
| C89 | H102 | 1.088551 |
| C89 | H103 | 1.090813 |
| Br104 | C114 | 1.961511 |
| Br105 | C116 | 1.940039 |
| O106 | C108 | 1.207779 |
| C107 | C108 | 1.520318 |
| C107 | C116 | 1.504100 |
| C107 | C112 | 1.548905 |
| C107 | C113 | 1.554165 |
| C108 | C109 | 1.505096 |
| C109 | H118 | 1.090361 |
| C109 | C110 | 1.531443 |
| C109 | H117 | 1.091531 |
| C110 | H119 | 1.087365 |
| C110 | C113 | 1.546145 |
| C110 | C111 | 1.534764 |
| C111 | H121 | 1.089173 |
| C111 | H120 | 1.088257 |
| C111 | C112 | 1.539352 |
| C112 | H122 | 1.090286 |
| C112 | H123 | 1.091815 |
| C113 | C115 | 1.525490 |
| C113 | C114 | 1.526440 |
| C114 | H124 | 1.086519 |
| C114 | H125 | 1.088498 |
| C115 | H127 | 1.083436 |
| C115 | H126 | 1.087611 |
| C115 | H128 | 1.087193 |
| C116 | H129 | 1.088061 |
| C116 | H130 | 1.089118 |
| Br131 | C141 | 1.966040 |
| Br132 | C143 | 1.913616 |
| O133 | C135 | 1.206116 |
| C134 | C139 | 1.547991 |
| C134 | C143 | 1.504751 |
| C134 | C140 | 1.551250 |
| C134 | C135 | 1.519658 |
| C135 | C136 | 1.506462 |
| C136 | H145 | 1.090595 |
| C136 | H144 | 1.090429 |
| C136 | C137 | 1.529601 |
| C137 | C138 | 1.532269 |
| C137 | H146 | 1.087713 |
| C137 | C140 | 1.545671 |
| C138 | H147 | 1.088596 |
| C138 | C139 | 1.537155 |
| C138 | H148 | 1.088556 |
| C139 | H149 | 1.090049 |
| C139 | H150 | 1.092461 |
| C140 | C142 | 1.525221 |
| C140 | C141 | 1.528167 |
| C141 | H151 | 1.089256 |
| C141 | H152 | 1.090193 |
| C142 | H153 | 1.088388 |
| C142 | H155 | 1.089677 |
| C142 | H154 | 1.084254 |
| C143 | H156 | 1.090109 |
| C143 | H157 | 1.091297 |
| Br158 | C168 | 1.938953 |
| Br159 | C170 | 1.961888 |
| O160 | C162 | 1.207533 |
| C161 | C167 | 1.553410 |
| C161 | C170 | 1.508488 |
| C161 | C166 | 1.547749 |
| C161 | C162 | 1.523940 |
| C162 | C163 | 1.502790 |
| C163 | H171 | 1.091005 |
| C163 | H172 | 1.088569 |
| C163 | C164 | 1.528825 |
| C164 | C167 | 1.545054 |
| C164 | C165 | 1.532517 |
| C164 | H173 | 1.084728 |
| C165 | H174 | 1.086992 |
| C165 | C166 | 1.538380 |
| C165 | H175 | 1.087322 |
| C166 | H177 | 1.089257 |
| C166 | H176 | 1.089990 |
| C167 | C169 | 1.525187 |
| C167 | C168 | 1.525663 |
| C168 | H178 | 1.088712 |
| C168 | H179 | 1.091115 |
| C169 | H182 | 1.090364 |
| C169 | H181 | 1.083323 |
| C169 | H180 | 1.089092 |
| C170 | H184 | 1.090144 |
| C170 | H183 | 1.089566 |
| Br185 | C195 | 1.954305 |
| Br186 | C197 | 1.923263 |
| O187 | C189 | 1.204870 |
| C188 | C193 | 1.547054 |
| C188 | C197 | 1.505506 |
| C188 | C194 | 1.552050 |
| C188 | C189 | 1.525000 |
| C189 | C190 | 1.506331 |
| C190 | H199 | 1.090654 |
| C190 | H198 | 1.089545 |
| C190 | C191 | 1.527034 |
| C191 | H200 | 1.086952 |
| C191 | C192 | 1.533701 |
| C191 | C194 | 1.544306 |
| C192 | H202 | 1.088880 |
| C192 | H201 | 1.088146 |
| C192 | C193 | 1.538885 |
| C193 | H204 | 1.091330 |
| C193 | H203 | 1.091278 |
| C194 | C195 | 1.529649 |
| C194 | C196 | 1.524182 |
| C195 | H205 | 1.088173 |
| C195 | H206 | 1.089938 |
| C196 | H207 | 1.088804 |
| C196 | H208 | 1.084186 |
| C196 | H209 | 1.089504 |
| C197 | H210 | 1.090528 |
| C197 | H211 | 1.089296 |
| Br212 | C222 | 1.916817 |
| Br213 | C224 | 1.972641 |
| O214 | C216 | 1.208584 |
| C215 | C216 | 1.522675 |
| C215 | C224 | 1.506601 |
| C215 | C220 | 1.549135 |
| C215 | C221 | 1.552418 |
| C216 | C217 | 1.502021 |
| C217 | H226 | 1.091377 |
| C217 | H225 | 1.089996 |
| C217 | C218 | 1.528984 |
| C218 | C219 | 1.533635 |
| C218 | H227 | 1.085831 |
| C218 | C221 | 1.544676 |
| C219 | H229 | 1.088625 |
| C219 | H228 | 1.087632 |
| C219 | C220 | 1.539886 |
| C220 | H231 | 1.091274 |
| C220 | H230 | 1.090354 |
| C221 | C223 | 1.525728 |
| C221 | C222 | 1.525801 |
| C222 | H232 | 1.087352 |
| C222 | H233 | 1.088412 |
| C223 | H234 | 1.088875 |
| C223 | H236 | 1.089085 |
| C223 | H235 | 1.083570 |
| C224 | H238 | 1.090171 |
| C224 | H237 | 1.089249 |
| Br239 | C249 | 1.972516 |
| Br240 | C251 | 1.932159 |
| O241 | C243 | 1.205768 |
| C242 | C248 | 1.553418 |
| C242 | C243 | 1.524360 |
| C242 | C251 | 1.508469 |
| C242 | C247 | 1.547220 |
| C243 | C244 | 1.506407 |
| C244 | H252 | 1.090313 |
| C244 | H253 | 1.090564 |
| C244 | C245 | 1.530612 |
| C245 | C248 | 1.547480 |
| C245 | H254 | 1.086786 |
| C245 | C246 | 1.532884 |
| C246 | H256 | 1.089223 |
| C246 | H255 | 1.087904 |
| C246 | C247 | 1.538651 |
| C247 | H257 | 1.089781 |
| C247 | H258 | 1.089548 |
| C248 | C249 | 1.527709 |
| C248 | C250 | 1.525655 |
| C249 | H260 | 1.089882 |
| C249 | H259 | 1.088552 |
| C250 | H263 | 1.089284 |
| C250 | H262 | 1.083339 |
| C250 | H261 | 1.088392 |
| C251 | H264 | 1.089710 |
| C251 | H265 | 1.090561 |
| Br266 | C276 | 1.917203 |
| Br267 | C278 | 1.968080 |
| O268 | C270 | 1.207434 |
| C269 | C275 | 1.555409 |
| C269 | C278 | 1.509841 |
| C269 | C270 | 1.521110 |
| C269 | C274 | 1.546878 |
| C270 | C271 | 1.507613 |
| C271 | H280 | 1.090700 |
| C271 | H279 | 1.091343 |
| C271 | C272 | 1.531405 |
| C272 | H281 | 1.086416 |
| C272 | C273 | 1.529946 |
| C272 | C275 | 1.547094 |
| C273 | H283 | 1.088510 |
| C273 | C274 | 1.537438 |
| C273 | H282 | 1.087175 |
| C274 | H285 | 1.090425 |
| C274 | H284 | 1.089951 |
| C275 | C276 | 1.527251 |
| C275 | C277 | 1.525498 |
| C276 | H286 | 1.088986 |
| C276 | H287 | 1.089407 |
| C277 | H288 | 1.086702 |
| C277 | H290 | 1.088284 |
| C277 | H289 | 1.082984 |
| C278 | H291 | 1.088607 |
| C278 | H292 | 1.090117 |
| Br293 | C303 | 1.925895 |
| Br294 | C305 | 1.975628 |
| O295 | C297 | 1.206774 |
| C296 | C297 | 1.522742 |
| C296 | C305 | 1.508208 |
| C296 | C302 | 1.554337 |
| C296 | C301 | 1.548955 |
| C297 | C298 | 1.505454 |
| C298 | H307 | 1.089341 |
| C298 | H306 | 1.089346 |
| C298 | C299 | 1.530081 |
| C299 | H308 | 1.087016 |
| C299 | C302 | 1.546162 |
| C299 | C300 | 1.532619 |
| C300 | H309 | 1.087719 |
| C300 | C301 | 1.539210 |
| C300 | H310 | 1.087484 |
| C301 | H311 | 1.089727 |
| C301 | H312 | 1.090510 |
| C302 | C304 | 1.525722 |
| C302 | C303 | 1.526141 |
| C303 | H314 | 1.090246 |
| C303 | H313 | 1.088386 |
| C304 | H316 | 1.083439 |
| C304 | H315 | 1.088971 |
| C304 | H317 | 1.089720 |
| C305 | H319 | 1.089949 |
| C305 | H318 | 1.088982 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -58918.72772113 | Eh |
| Nuclear Repulsion | 96539.03641303 | Eh |
| Electronic Energy | -155457.76413416 | Eh |
| One Electron Energy | -274583.89318198 | Eh |
| Two Electron Energy | 119126.12904783 | Eh |
| Potential Energy | -117740.01014744 | Eh |
| Kinetic Energy | 58821.28242631 | Eh |
| Virial Ratio | 2.00165663 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.16307 | -52.08179 | 1.08128 |
| y | -37.85195 | 33.61640 | -4.23555 |
| z | 6.45969 | -1.71602 | 4.74367 |
| μ [Debye] | 16.39636 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -58918.72772113 | Eh |
| Final Single Point Energy | -58919.79637009 | |
| Nuclear Repulsion | 96539.03641303 | Eh |
Report data
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