GENERAL INFO
| Title: | /Camphor-based/BUHYEI Cu-i_BUHYEI |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330710 |
| 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 | N29 | 2.031341 |
| Cu1 | C2 | 1.938787 |
| Cu1 | N3 | 2.047421 |
| Cu1 | N4 | 2.016890 |
| C2 | N15 | 1.166936 |
| N3 | C5 | 1.333839 |
| N3 | C9 | 1.356326 |
| N4 | C14 | 1.332963 |
| N4 | C10 | 1.334156 |
| C5 | C6 | 1.382177 |
| C5 | H16 | 1.079925 |
| C6 | H17 | 1.079685 |
| C6 | C7 | 1.386140 |
| C7 | C8 | 1.383186 |
| C7 | H18 | 1.080497 |
| C8 | C9 | 1.387126 |
| C8 | H19 | 1.079288 |
| C9 | C10 | 1.465844 |
| C10 | C11 | 1.388255 |
| C11 | H20 | 1.079125 |
| C11 | C12 | 1.387928 |
| C12 | H22 | 1.080280 |
| C12 | C13 | 1.385991 |
| C13 | H21 | 1.078955 |
| C13 | C14 | 1.389517 |
| C14 | C30 | 1.465842 |
| C23 | C28 | 1.383274 |
| C23 | H26 | 1.080472 |
| C23 | C24 | 1.385194 |
| C24 | H27 | 1.079690 |
| C24 | C25 | 1.382480 |
| C25 | N29 | 1.332201 |
| C25 | H32 | 1.079839 |
| C28 | C30 | 1.387141 |
| C28 | H31 | 1.078898 |
| 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 | 1.078722 |
| 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 | C47 | 1.391399 |
| C46 | H48 | 1.080578 |
| C47 | H49 | 1.081266 |
| O50 | C54 | 1.221415 |
| N51 | N52 | 1.338537 |
| N51 | C55 | 1.280535 |
| N52 | H64 | 1.018255 |
| N52 | H63 | 1.018100 |
| C53 | C62 | 1.513999 |
| C53 | C59 | 1.552681 |
| C53 | C58 | 1.549900 |
| C53 | C54 | 1.518561 |
| C54 | C55 | 1.474971 |
| C55 | C56 | 1.501594 |
| C56 | H65 | 1.085887 |
| C56 | C57 | 1.540872 |
| C56 | C59 | 1.545143 |
| C57 | H66 | 1.088620 |
| C57 | C58 | 1.539431 |
| C57 | H67 | 1.087596 |
| C58 | H68 | 1.089241 |
| C58 | H69 | 1.091657 |
| C59 | C61 | 1.523940 |
| C59 | C60 | 1.528240 |
| C60 | H78 | 1.087517 |
| C60 | H77 | 1.088506 |
| C60 | H76 | 1.087758 |
| C61 | H73 | 1.087671 |
| C61 | H74 | 1.084011 |
| C61 | H75 | 1.087219 |
| C62 | H71 | 1.087892 |
| C62 | H70 | 1.087425 |
| C62 | H72 | 1.088732 |
| O79 | C83 | 1.223960 |
| N80 | C84 | 1.287875 |
| N80 | N81 | 1.309179 |
| N81 | H92 | 1.012907 |
| N81 | H93 | 1.015321 |
| C82 | C91 | 1.512864 |
| C82 | C87 | 1.550694 |
| C82 | C88 | 1.551287 |
| C82 | C83 | 1.521705 |
| C83 | C84 | 1.461016 |
| C84 | C85 | 1.503967 |
| C85 | C88 | 1.544336 |
| C85 | H94 | 1.087564 |
| C85 | C86 | 1.539840 |
| C86 | H95 | 1.089847 |
| C86 | H96 | 1.088245 |
| C86 | C87 | 1.540139 |
| C87 | H98 | 1.091522 |
| C87 | H97 | 1.089290 |
| C88 | C89 | 1.529587 |
| C88 | C90 | 1.525244 |
| C89 | H105 | 1.087605 |
| C89 | H107 | 1.088015 |
| C89 | H106 | 1.088269 |
| C90 | H104 | 1.088092 |
| C90 | H102 | 1.087620 |
| C90 | H103 | 1.083938 |
| C91 | H101 | 1.088263 |
| C91 | H100 | 1.087923 |
| C91 | H99 | 1.087138 |
| O108 | C112 | 1.223310 |
| N109 | N110 | 1.313042 |
| N109 | C113 | 1.289068 |
| N110 | H121 | 1.013359 |
| N110 | H122 | 1.023830 |
| C111 | C112 | 1.520708 |
| C111 | C117 | 1.551305 |
| C111 | C116 | 1.550358 |
| C111 | C120 | 1.512273 |
| C112 | C113 | 1.462819 |
| C113 | C114 | 1.502799 |
| C114 | H123 | 1.085597 |
| C114 | C117 | 1.545088 |
| C114 | C115 | 1.540951 |
| C115 | H125 | 1.087781 |
| C115 | C116 | 1.539815 |
| C115 | H124 | 1.088653 |
| C116 | H127 | 1.091294 |
| C116 | H126 | 1.089172 |
| C117 | C118 | 1.529490 |
| C117 | C119 | 1.525254 |
| C118 | H136 | 1.087839 |
| C118 | H134 | 1.087696 |
| C118 | H135 | 1.088130 |
| C119 | H133 | 1.087867 |
| C119 | H131 | 1.087690 |
| C119 | H132 | 1.083728 |
| C120 | H128 | 1.087333 |
| C120 | H130 | 1.088631 |
| C120 | H129 | 1.087480 |
| O137 | C141 | 1.227536 |
| N138 | N139 | 1.310386 |
| N138 | C142 | 1.286407 |
| N139 | H151 | 1.017647 |
| N139 | H150 | 1.013479 |
| C140 | C141 | 1.518225 |
| C140 | C146 | 1.552442 |
| C140 | C149 | 1.514089 |
| C140 | C145 | 1.551530 |
| C141 | C142 | 1.460680 |
| C142 | C143 | 1.502379 |
| C143 | C144 | 1.540021 |
| C143 | C146 | 1.545537 |
| C143 | H152 | 1.085822 |
| C144 | H154 | 1.088102 |
| C144 | H153 | 1.089910 |
| C144 | C145 | 1.539496 |
| C145 | H155 | 1.088890 |
| C145 | H156 | 1.090089 |
| C146 | C147 | 1.529817 |
| C146 | C148 | 1.525051 |
| C147 | H164 | 1.088133 |
| C147 | H165 | 1.087854 |
| C147 | H163 | 1.087771 |
| C148 | H161 | 1.084122 |
| C148 | H162 | 1.087994 |
| C148 | H160 | 1.087761 |
| C149 | H157 | 1.087191 |
| C149 | H159 | 1.087752 |
| C149 | H158 | 1.087869 |
| O166 | C170 | 1.227107 |
| N167 | C171 | 1.285487 |
| N167 | N168 | 1.311667 |
| N168 | H179 | 1.013125 |
| N168 | H180 | 1.005679 |
| C169 | C175 | 1.551049 |
| C169 | C174 | 1.549594 |
| C169 | C170 | 1.518103 |
| C169 | C178 | 1.514515 |
| C170 | C171 | 1.460439 |
| C171 | C172 | 1.503662 |
| C172 | H181 | 1.086211 |
| C172 | C173 | 1.541061 |
| C172 | C175 | 1.544600 |
| C173 | C174 | 1.540154 |
| C173 | H183 | 1.088350 |
| C173 | H182 | 1.089877 |
| C174 | H185 | 1.090751 |
| C174 | H184 | 1.088536 |
| C175 | C176 | 1.529116 |
| C175 | C177 | 1.525196 |
| C176 | H193 | 1.088156 |
| C176 | H192 | 1.087913 |
| C176 | H194 | 1.088024 |
| C177 | H189 | 1.088101 |
| C177 | H191 | 1.087876 |
| C177 | H190 | 1.083629 |
| C178 | H186 | 1.085939 |
| C178 | H188 | 1.087570 |
| C178 | H187 | 1.088926 |
| O195 | C199 | 1.224661 |
| N196 | N197 | 1.315408 |
| N196 | C200 | 1.284671 |
| N197 | H209 | 1.009695 |
| N197 | H208 | 1.015815 |
| C198 | C199 | 1.520565 |
| C198 | C204 | 1.551130 |
| C198 | C203 | 1.549316 |
| C198 | C207 | 1.513334 |
| C199 | C200 | 1.463663 |
| C200 | C201 | 1.502134 |
| C201 | H210 | 1.085980 |
| C201 | C202 | 1.540138 |
| C201 | C204 | 1.545846 |
| C202 | H212 | 1.088537 |
| C202 | C203 | 1.540178 |
| C202 | H211 | 1.089425 |
| C203 | H214 | 1.089800 |
| C203 | H213 | 1.089408 |
| C204 | C205 | 1.529192 |
| C204 | C206 | 1.525220 |
| C205 | H221 | 1.087709 |
| C205 | H223 | 1.087864 |
| C205 | H222 | 1.087850 |
| C206 | H220 | 1.087953 |
| C206 | H219 | 1.084022 |
| C206 | H218 | 1.087751 |
| C207 | H216 | 1.087757 |
| C207 | H215 | 1.087260 |
| C207 | H217 | 1.088097 |
| O224 | C228 | 1.223136 |
| N225 | N226 | 1.323407 |
| N225 | C229 | 1.283702 |
| N226 | H238 | 1.007983 |
| N226 | H237 | 1.014869 |
| C227 | C236 | 1.513198 |
| C227 | C228 | 1.518155 |
| C227 | C232 | 1.550870 |
| C227 | C233 | 1.549912 |
| C228 | C229 | 1.468341 |
| C229 | C230 | 1.502645 |
| C230 | C231 | 1.539268 |
| C230 | H239 | 1.085980 |
| C230 | C233 | 1.544171 |
| C231 | H241 | 1.088311 |
| C231 | H240 | 1.090334 |
| C231 | C232 | 1.538748 |
| C232 | H243 | 1.090991 |
| C232 | H242 | 1.089918 |
| C233 | C234 | 1.530504 |
| C233 | C235 | 1.523393 |
| C234 | H250 | 1.087868 |
| C234 | H251 | 1.088739 |
| C234 | H252 | 1.087771 |
| C235 | H247 | 1.087876 |
| C235 | H248 | 1.083703 |
| C235 | H249 | 1.087331 |
| C236 | H244 | 1.087515 |
| C236 | H245 | 1.087871 |
| C236 | H246 | 1.088726 |
| O253 | C257 | 1.221913 |
| N254 | C258 | 1.282393 |
| N254 | N255 | 1.325216 |
| N255 | H266 | 1.017936 |
| N255 | H267 | 1.018788 |
| C256 | C261 | 1.550268 |
| C256 | C262 | 1.550618 |
| C256 | C265 | 1.513790 |
| C256 | C257 | 1.517835 |
| C257 | C258 | 1.466662 |
| C258 | C259 | 1.502722 |
| C259 | H268 | 1.086436 |
| C259 | C260 | 1.539087 |
| C259 | C262 | 1.544784 |
| C260 | C261 | 1.539822 |
| C260 | H269 | 1.089903 |
| C260 | H270 | 1.088140 |
| C261 | H271 | 1.089652 |
| C261 | H272 | 1.091912 |
| C262 | C264 | 1.524882 |
| C262 | C263 | 1.528572 |
| C263 | H281 | 1.087489 |
| C263 | H280 | 1.087525 |
| C263 | H279 | 1.086527 |
| C264 | H277 | 1.084368 |
| C264 | H278 | 1.088046 |
| C264 | H276 | 1.087536 |
| C265 | H273 | 1.087276 |
| C265 | H274 | 1.086991 |
| C265 | H275 | 1.088102 |
| O282 | C286 | 1.223717 |
| N283 | C287 | 1.285636 |
| N283 | N284 | 1.310467 |
| N284 | H295 | 1.014007 |
| N284 | H296 | 1.017773 |
| C285 | C286 | 1.523807 |
| C285 | C290 | 1.550602 |
| C285 | C294 | 1.513647 |
| C285 | C291 | 1.551256 |
| C286 | C287 | 1.461925 |
| C287 | C288 | 1.505162 |
| C288 | C289 | 1.539592 |
| C288 | H297 | 1.086823 |
| C288 | C291 | 1.543844 |
| C289 | H299 | 1.088711 |
| C289 | H298 | 1.089911 |
| C289 | C290 | 1.540243 |
| C290 | H301 | 1.091352 |
| C290 | H300 | 1.089636 |
| C291 | C293 | 1.524983 |
| C291 | C292 | 1.529437 |
| C292 | H309 | 1.088289 |
| C292 | H308 | 1.087545 |
| C292 | H310 | 1.088320 |
| C293 | H307 | 1.087747 |
| C293 | H305 | 1.087605 |
| C293 | H306 | 1.084321 |
| C294 | H304 | 1.088681 |
| C294 | H302 | 1.087716 |
| C294 | H303 | 1.087929 |
| O311 | C315 | 1.223896 |
| N312 | N313 | 1.319378 |
| N312 | C316 | 1.285181 |
| N313 | H324 | 1.014156 |
| N313 | H325 | 1.011754 |
| C314 | C315 | 1.521172 |
| C314 | C323 | 1.512807 |
| C314 | C319 | 1.547473 |
| C314 | C320 | 1.551442 |
| C315 | C316 | 1.464825 |
| C316 | C317 | 1.502769 |
| C317 | C318 | 1.542066 |
| C317 | C320 | 1.544604 |
| C317 | H326 | 1.086560 |
| C318 | H327 | 1.088361 |
| C318 | H328 | 1.088152 |
| C318 | C319 | 1.538948 |
| C319 | H330 | 1.091680 |
| C319 | H329 | 1.089314 |
| C320 | C322 | 1.524866 |
| C320 | C321 | 1.529781 |
| C321 | H338 | 1.088115 |
| C321 | H339 | 1.088519 |
| C321 | H337 | 1.087817 |
| C322 | H334 | 1.087692 |
| C322 | H335 | 1.083443 |
| C322 | H336 | 1.088026 |
| C323 | H331 | 1.087561 |
| C323 | H332 | 1.087584 |
| C323 | H333 | 1.088625 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -8544.85872315 | Eh |
| Nuclear Repulsion | 50150.44285828 | Eh |
| Electronic Energy | -58695.30158143 | Eh |
| One Electron Energy | -111691.41261004 | Eh |
| Two Electron Energy | 52996.11102861 | Eh |
| Potential Energy | -17059.55896883 | Eh |
| Kinetic Energy | 8514.70024568 | Eh |
| Virial Ratio | 2.00354193 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.47458 | -11.28978 | -1.81520 |
| y | -0.26719 | 2.06860 | 1.80141 |
| z | -7.58859 | 10.12072 | 2.53214 |
| μ [Debye] | 9.14756 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -8544.85872315 | Eh |
| Final Single Point Energy | -8545.79810858 | |
| Nuclear Repulsion | 50150.44285828 | Eh |
Report data
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