GENERAL INFO
| Title: | /Camphor-based/PAMFOB Cu-PAMFOB |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330685 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C124H180CuN4O10 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D4 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | N3 | 2.047425 |
| Cu1 | C2 | 1.938792 |
| Cu1 | N29 | 2.031335 |
| Cu1 | N4 | 2.016883 |
| C2 | N15 | 1.166936 |
| N3 | C5 | 1.333846 |
| N3 | C9 | 1.356326 |
| N4 | C10 | 1.334159 |
| N4 | C14 | 1.332962 |
| C5 | H16 | 1.079925 |
| C5 | C6 | 1.382173 |
| C6 | H17 | 1.079687 |
| C6 | C7 | 1.386137 |
| C7 | C8 | 1.383187 |
| C7 | H18 | 1.080497 |
| C8 | H19 | 1.079289 |
| C8 | C9 | 1.387124 |
| C9 | C10 | 1.465843 |
| C10 | C11 | 1.388253 |
| C11 | H20 | 1.079128 |
| C11 | C12 | 1.387925 |
| C12 | H22 | 1.080280 |
| C12 | C13 | 1.385984 |
| C13 | C14 | 1.389527 |
| C13 | H21 | 1.078956 |
| C14 | C30 | 1.465843 |
| C23 | C28 | 1.383282 |
| C23 | H26 | 1.080472 |
| C23 | C24 | 1.385193 |
| C24 | H27 | 1.079690 |
| C24 | C25 | 1.382478 |
| C25 | N29 | 1.332205 |
| C25 | H32 | 1.079846 |
| C28 | H31 | 1.078900 |
| C28 | C30 | 1.387132 |
| N29 | C30 | 1.355575 |
| H33 | C34 | 1.086743 |
| C34 | H35 | 1.086168 |
| C34 | H37 | 1.098385 |
| C34 | C36 | 1.468418 |
| C36 | H38 | 1.080088 |
| C36 | C40 | 1.406959 |
| H39 | C41 | 1.078720 |
| C40 | C43 | 1.413746 |
| C40 | C41 | 1.414320 |
| C41 | C44 | 1.374410 |
| H42 | C43 | 1.080890 |
| C43 | C46 | 1.376258 |
| C44 | H45 | 1.080840 |
| C44 | C47 | 1.395206 |
| C46 | H48 | 1.080577 |
| C46 | C47 | 1.391367 |
| C47 | H49 | 1.081270 |
| O50 | C52 | 1.210246 |
| C51 | C65 | 1.513772 |
| C51 | C64 | 1.549520 |
| C51 | C52 | 1.513086 |
| C51 | C61 | 1.551307 |
| C52 | C53 | 1.512303 |
| C53 | C56 | 1.529729 |
| C53 | H54 | 1.090673 |
| C53 | H55 | 1.089688 |
| C56 | C58 | 1.533850 |
| C56 | H57 | 1.088341 |
| C56 | C64 | 1.544568 |
| C58 | H59 | 1.089745 |
| C58 | H60 | 1.088267 |
| C58 | C61 | 1.539280 |
| C61 | H62 | 1.089500 |
| C61 | H63 | 1.088667 |
| C64 | C69 | 1.529272 |
| C64 | C73 | 1.526717 |
| C65 | H67 | 1.088309 |
| C65 | H66 | 1.087754 |
| C65 | H68 | 1.087364 |
| C69 | H72 | 1.085862 |
| C69 | H71 | 1.088060 |
| C69 | H70 | 1.087570 |
| C73 | H74 | 1.083741 |
| C73 | H75 | 1.088031 |
| C73 | H76 | 1.087626 |
| O77 | C79 | 1.212584 |
| C78 | C92 | 1.513839 |
| C78 | C88 | 1.551819 |
| C78 | C79 | 1.514676 |
| C78 | C91 | 1.547066 |
| C79 | C80 | 1.505947 |
| C80 | C83 | 1.529895 |
| C80 | H81 | 1.090759 |
| C80 | H82 | 1.090826 |
| C83 | C85 | 1.533870 |
| C83 | H84 | 1.087643 |
| C83 | C91 | 1.544683 |
| C85 | H87 | 1.088263 |
| C85 | H86 | 1.089650 |
| C85 | C88 | 1.538987 |
| C88 | H89 | 1.091039 |
| C88 | H90 | 1.089132 |
| C91 | C96 | 1.529634 |
| C91 | C100 | 1.526130 |
| C92 | H93 | 1.086347 |
| C92 | H94 | 1.088273 |
| C92 | H95 | 1.087105 |
| C96 | H99 | 1.086674 |
| C96 | H97 | 1.087638 |
| C96 | H98 | 1.087130 |
| C100 | H101 | 1.083594 |
| C100 | H103 | 1.087612 |
| C100 | H102 | 1.087790 |
| O104 | C106 | 1.210434 |
| C105 | C119 | 1.514126 |
| C105 | C115 | 1.550402 |
| C105 | C118 | 1.546710 |
| C105 | C106 | 1.515471 |
| C106 | C107 | 1.506379 |
| C107 | H108 | 1.091569 |
| C107 | H109 | 1.088743 |
| C107 | C110 | 1.529374 |
| C110 | H111 | 1.088576 |
| C110 | C112 | 1.533058 |
| C110 | C118 | 1.543143 |
| C112 | H114 | 1.088818 |
| C112 | C115 | 1.538358 |
| C112 | H113 | 1.088454 |
| C115 | H116 | 1.090381 |
| C115 | H117 | 1.089056 |
| C118 | C127 | 1.525394 |
| C118 | C123 | 1.530466 |
| C119 | H122 | 1.087321 |
| C119 | H121 | 1.086374 |
| C119 | H120 | 1.087389 |
| C123 | H126 | 1.086546 |
| C123 | H125 | 1.087820 |
| C123 | H124 | 1.087646 |
| C127 | H130 | 1.087643 |
| C127 | H128 | 1.083720 |
| C127 | H129 | 1.087098 |
| O131 | C133 | 1.210063 |
| C132 | C146 | 1.512944 |
| C132 | C142 | 1.552971 |
| C132 | C145 | 1.547312 |
| C132 | C133 | 1.512520 |
| C133 | C134 | 1.509961 |
| C134 | H136 | 1.089607 |
| C134 | H135 | 1.089843 |
| C134 | C137 | 1.528165 |
| C137 | H138 | 1.089049 |
| C137 | C145 | 1.543227 |
| C137 | C139 | 1.532909 |
| C139 | H140 | 1.089329 |
| C139 | C142 | 1.537760 |
| C139 | H141 | 1.086927 |
| C142 | H144 | 1.089238 |
| C142 | H143 | 1.090545 |
| C145 | C154 | 1.526831 |
| C145 | C150 | 1.529535 |
| C146 | H149 | 1.087360 |
| C146 | H147 | 1.087179 |
| C146 | H148 | 1.087887 |
| C150 | H153 | 1.086106 |
| C150 | H152 | 1.088558 |
| C150 | H151 | 1.087931 |
| C154 | H156 | 1.087662 |
| C154 | H155 | 1.083410 |
| C154 | H157 | 1.087628 |
| O158 | C160 | 1.210532 |
| C159 | C173 | 1.514419 |
| C159 | C169 | 1.552354 |
| C159 | C172 | 1.547459 |
| C159 | C160 | 1.513802 |
| C160 | C161 | 1.510286 |
| C161 | H163 | 1.090100 |
| C161 | H162 | 1.091115 |
| C161 | C164 | 1.530326 |
| C164 | H165 | 1.088000 |
| C164 | C166 | 1.533683 |
| C164 | C172 | 1.544619 |
| C166 | C169 | 1.538741 |
| C166 | H168 | 1.088040 |
| C166 | H167 | 1.089446 |
| C169 | H171 | 1.089048 |
| C169 | H170 | 1.091020 |
| C172 | C181 | 1.526247 |
| C172 | C177 | 1.529671 |
| C173 | H176 | 1.087458 |
| C173 | H175 | 1.088464 |
| C173 | H174 | 1.087178 |
| C177 | H179 | 1.088186 |
| C177 | H180 | 1.086742 |
| C177 | H178 | 1.087720 |
| C181 | H184 | 1.087556 |
| C181 | H183 | 1.088070 |
| C181 | H182 | 1.083907 |
| O185 | C187 | 1.209778 |
| C186 | C196 | 1.552332 |
| C186 | C187 | 1.514571 |
| C186 | C200 | 1.513126 |
| C186 | C199 | 1.548025 |
| C187 | C188 | 1.506073 |
| C188 | H189 | 1.090524 |
| C188 | H190 | 1.088739 |
| C188 | C191 | 1.528976 |
| C191 | H192 | 1.088244 |
| C191 | C193 | 1.533037 |
| C191 | C199 | 1.543344 |
| C193 | H195 | 1.089429 |
| C193 | C196 | 1.539701 |
| C193 | H194 | 1.089194 |
| C196 | H197 | 1.090867 |
| C196 | H198 | 1.088880 |
| C199 | C208 | 1.527898 |
| C199 | C204 | 1.529622 |
| C200 | H201 | 1.087859 |
| C200 | H202 | 1.088065 |
| C200 | H203 | 1.086409 |
| C204 | H207 | 1.085651 |
| C204 | H205 | 1.088433 |
| C204 | H206 | 1.089445 |
| C208 | H211 | 1.088125 |
| C208 | H209 | 1.084174 |
| C208 | H210 | 1.086908 |
| O212 | C214 | 1.209068 |
| C213 | C227 | 1.513390 |
| C213 | C214 | 1.514446 |
| C213 | C223 | 1.551891 |
| C213 | C226 | 1.548073 |
| C214 | C215 | 1.512548 |
| C215 | H216 | 1.090639 |
| C215 | C218 | 1.529902 |
| C215 | H217 | 1.089865 |
| C218 | H219 | 1.088166 |
| C218 | C226 | 1.544633 |
| C218 | C220 | 1.534233 |
| C220 | H221 | 1.089469 |
| C220 | C223 | 1.539442 |
| C220 | H222 | 1.088202 |
| C223 | H225 | 1.089134 |
| C223 | H224 | 1.090729 |
| C226 | C231 | 1.529619 |
| C226 | C235 | 1.526951 |
| C227 | H230 | 1.087474 |
| C227 | H228 | 1.087911 |
| C227 | H229 | 1.087495 |
| C231 | H232 | 1.088197 |
| C231 | H233 | 1.088024 |
| C231 | H234 | 1.085994 |
| C235 | H237 | 1.088046 |
| C235 | H236 | 1.083621 |
| C235 | H238 | 1.087819 |
| O239 | C241 | 1.209303 |
| C240 | C250 | 1.548904 |
| C240 | C253 | 1.547267 |
| C240 | C254 | 1.512533 |
| C240 | C241 | 1.514190 |
| C241 | C242 | 1.511948 |
| C242 | H244 | 1.090042 |
| C242 | H243 | 1.090632 |
| C242 | C245 | 1.529655 |
| C245 | C253 | 1.543970 |
| C245 | H246 | 1.086745 |
| C245 | C247 | 1.534643 |
| C247 | H249 | 1.088372 |
| C247 | H248 | 1.089421 |
| C247 | C250 | 1.537651 |
| C250 | H252 | 1.088849 |
| C250 | H251 | 1.090375 |
| C253 | C262 | 1.526397 |
| C253 | C258 | 1.530841 |
| C254 | H257 | 1.087272 |
| C254 | H255 | 1.087447 |
| C254 | H256 | 1.086567 |
| C258 | H259 | 1.087333 |
| C258 | H260 | 1.088086 |
| C258 | H261 | 1.086740 |
| C262 | H265 | 1.087322 |
| C262 | H263 | 1.083556 |
| C262 | H264 | 1.087490 |
| O266 | C268 | 1.207830 |
| C267 | C268 | 1.514270 |
| C267 | C277 | 1.550132 |
| C267 | C280 | 1.545686 |
| C267 | C281 | 1.512372 |
| C268 | C269 | 1.511260 |
| C269 | C272 | 1.529004 |
| C269 | H271 | 1.089297 |
| C269 | H270 | 1.090541 |
| C272 | H273 | 1.088170 |
| C272 | C280 | 1.544114 |
| C272 | C274 | 1.534558 |
| C274 | C277 | 1.538651 |
| C274 | H276 | 1.086256 |
| C274 | H275 | 1.089385 |
| C277 | H278 | 1.090378 |
| C277 | H279 | 1.089100 |
| C280 | C289 | 1.525958 |
| C280 | C285 | 1.531234 |
| C281 | H283 | 1.088290 |
| C281 | H284 | 1.087197 |
| C281 | H282 | 1.086963 |
| C285 | H286 | 1.087610 |
| C285 | H287 | 1.087916 |
| C285 | H288 | 1.086769 |
| C289 | H290 | 1.083600 |
| C289 | H292 | 1.087658 |
| C289 | H291 | 1.087789 |
| O293 | C295 | 1.208828 |
| C294 | C304 | 1.547025 |
| C294 | C295 | 1.516392 |
| C294 | C308 | 1.514249 |
| C294 | C307 | 1.545969 |
| C295 | C296 | 1.514090 |
| C296 | H297 | 1.090502 |
| C296 | C299 | 1.529517 |
| C296 | H298 | 1.088331 |
| C299 | H300 | 1.088256 |
| C299 | C307 | 1.544534 |
| C299 | C301 | 1.533791 |
| C301 | H303 | 1.088347 |
| C301 | H302 | 1.090007 |
| C301 | C304 | 1.537416 |
| C304 | H306 | 1.086752 |
| C304 | H305 | 1.089412 |
| C307 | C316 | 1.525403 |
| C307 | C312 | 1.529714 |
| C308 | H309 | 1.087895 |
| C308 | H311 | 1.086454 |
| C308 | H310 | 1.087899 |
| C312 | H315 | 1.086300 |
| C312 | H314 | 1.087928 |
| C312 | H313 | 1.087698 |
| C316 | H319 | 1.087279 |
| C316 | H318 | 1.088884 |
| C316 | H317 | 1.083351 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -7449.58014914 | Eh |
| Nuclear Repulsion | 41655.51523229 | Eh |
| Electronic Energy | -49105.09538143 | Eh |
| One Electron Energy | -93244.25875519 | Eh |
| Two Electron Energy | 44139.16337376 | Eh |
| Potential Energy | -14872.94387482 | Eh |
| Kinetic Energy | 7423.36372569 | Eh |
| Virial Ratio | 2.00353161 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.98098 | 15.96993 | 0.98896 |
| y | 20.66909 | -17.81321 | 2.85588 |
| z | 38.95329 | -31.78797 | 7.16532 |
| μ [Debye] | 19.76662 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7449.58014914 | Eh |
| Final Single Point Energy | -7450.4527687 | |
| Nuclear Repulsion | 41655.51523229 | Eh |
Report data
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