GENERAL INFO
| Title: | opt_mol_7 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427712 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Renningholtz, Tim |
| Formula: | C144H48Cr7F104NiO32 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 24 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Cr64 | 1.937642 |
| F1 | Cr33 | 1.914656 |
| F2 | Cr33 | 1.927242 |
| F2 | Cr34 | 1.922397 |
| F3 | Cr34 | 1.916883 |
| F3 | Cr47 | 1.935746 |
| F4 | Cr47 | 1.901736 |
| F4 | Cr48 | 1.949977 |
| F5 | Cr48 | 1.873932 |
| F5 | Ni49 | 2.002095 |
| F6 | Ni49 | 2.019032 |
| F6 | Cr50 | 1.862151 |
| F7 | Cr51 | 1.892897 |
| F7 | Cr50 | 1.968836 |
| F8 | Cr51 | 1.943910 |
| F8 | Cr64 | 1.902235 |
| O9 | C11 | 1.262597 |
| O9 | Cr64 | 2.000287 |
| O10 | C11 | 1.268253 |
| O10 | Cr33 | 1.977546 |
| C11 | C120 | 1.492067 |
| O12 | C23 | 1.269913 |
| O12 | Cr64 | 1.969127 |
| O13 | Cr51 | 1.959883 |
| O13 | C15 | 1.275966 |
| O14 | C15 | 1.256095 |
| O14 | Cr50 | 2.031949 |
| C15 | C81 | 1.493633 |
| O16 | C23 | 1.261868 |
| O16 | Cr51 | 1.987630 |
| O17 | C19 | 1.274300 |
| O17 | Cr51 | 1.965543 |
| O18 | C19 | 1.254129 |
| O18 | Cr50 | 2.035557 |
| C19 | C90 | 1.495074 |
| O20 | C22 | 1.262903 |
| O20 | Cr47 | 1.992423 |
| O21 | C22 | 1.267714 |
| O21 | Cr34 | 1.985917 |
| C22 | C145 | 1.491079 |
| C23 | C106 | 1.490546 |
| O24 | Ni49 | 2.030783 |
| O24 | C29 | 1.248366 |
| O25 | Cr33 | 1.972090 |
| O25 | C27 | 1.268497 |
| O26 | C27 | 1.264461 |
| O26 | Cr64 | 1.990458 |
| C27 | C127 | 1.491174 |
| O28 | C29 | 1.279618 |
| O28 | Cr48 | 1.955146 |
| C29 | C170 | 1.499610 |
| O30 | C32 | 1.256188 |
| O30 | Cr48 | 2.024260 |
| O31 | Cr47 | 1.965634 |
| O31 | C32 | 1.274746 |
| C32 | C161 | 1.493130 |
| Cr33 | O58 | 1.978093 |
| Cr33 | O42 | 1.972855 |
| Cr34 | O40 | 1.974648 |
| Cr34 | O41 | 1.981750 |
| Cr34 | O57 | 1.988164 |
| O35 | C46 | 1.269360 |
| O35 | Cr64 | 1.976665 |
| O36 | C38 | 1.280414 |
| O36 | Cr50 | 1.958624 |
| O37 | Ni49 | 2.037300 |
| O37 | C38 | 1.247358 |
| C38 | C65 | 1.499015 |
| O39 | Cr47 | 1.994205 |
| O39 | C44 | 1.263625 |
| O40 | C44 | 1.269550 |
| O41 | C43 | 1.264608 |
| O42 | C43 | 1.267318 |
| C43 | C113 | 1.489425 |
| C44 | C152 | 1.492480 |
| O45 | Cr51 | 1.996187 |
| O45 | C46 | 1.263003 |
| C46 | C97 | 1.490849 |
| Cr47 | O62 | 1.964399 |
| Cr48 | O61 | 2.006051 |
| Cr48 | O53 | 1.971688 |
| Ni49 | O56 | 2.016741 |
| Ni49 | O52 | 2.051224 |
| Cr50 | O55 | 1.952011 |
| O52 | C54 | 1.248591 |
| O53 | C54 | 1.276882 |
| C54 | C186 | 1.499459 |
| O55 | C60 | 1.278961 |
| O56 | C60 | 1.247073 |
| O57 | C59 | 1.264400 |
| O58 | C59 | 1.268169 |
| C59 | C136 | 1.490716 |
| C60 | C74 | 1.498328 |
| O61 | C63 | 1.256986 |
| O62 | C63 | 1.274096 |
| C63 | C179 | 1.491197 |
| C65 | C66 | 1.397259 |
| C65 | C67 | 1.390212 |
| C66 | C68 | 1.386034 |
| C66 | H71 | 1.084667 |
| C67 | H72 | 1.085455 |
| C67 | C69 | 1.393373 |
| C68 | C241 | 1.504111 |
| C68 | C70 | 1.395078 |
| C69 | C70 | 1.387812 |
| C69 | C245 | 1.503868 |
| C70 | H73 | 1.084437 |
| C74 | C75 | 1.390393 |
| C74 | C76 | 1.394960 |
| C75 | H330 | 1.085769 |
| C75 | C77 | 1.391333 |
| C76 | C78 | 1.388734 |
| C76 | H331 | 1.084738 |
| C77 | C278 | 1.500652 |
| C77 | C79 | 1.388471 |
| C78 | C274 | 1.504229 |
| C78 | C79 | 1.394342 |
| C79 | H80 | 1.085063 |
| C81 | C83 | 1.392126 |
| C81 | C82 | 1.395806 |
| C82 | H87 | 1.083740 |
| C82 | C84 | 1.386924 |
| C83 | H88 | 1.085165 |
| C83 | C85 | 1.391328 |
| C84 | C253 | 1.504774 |
| C84 | C86 | 1.393621 |
| C85 | C249 | 1.505812 |
| C85 | C86 | 1.389973 |
| C86 | H89 | 1.084912 |
| C90 | C91 | 1.393362 |
| C90 | C92 | 1.394145 |
| C91 | H323 | 1.086698 |
| C91 | C93 | 1.392307 |
| C92 | C94 | 1.387797 |
| C92 | H322 | 1.084658 |
| C93 | C95 | 1.391234 |
| C93 | C306 | 1.504690 |
| C94 | C310 | 1.504064 |
| C94 | C95 | 1.390514 |
| C95 | H96 | 1.083051 |
| C97 | C98 | 1.394898 |
| C97 | C99 | 1.394707 |
| C98 | H103 | 1.083626 |
| C98 | C100 | 1.387576 |
| C99 | C101 | 1.388595 |
| C99 | H104 | 1.084136 |
| C100 | C102 | 1.392466 |
| C100 | C193 | 1.505135 |
| C101 | C102 | 1.390623 |
| C101 | C197 | 1.506244 |
| C102 | H105 | 1.085904 |
| C106 | C107 | 1.395746 |
| C106 | C108 | 1.390483 |
| C107 | H329 | 1.084682 |
| C107 | C109 | 1.388039 |
| C108 | C110 | 1.390705 |
| C108 | H328 | 1.085943 |
| C109 | C111 | 1.394533 |
| C109 | C282 | 1.506099 |
| C110 | C286 | 1.502602 |
| C110 | C111 | 1.388187 |
| C111 | H112 | 1.085086 |
| C113 | C115 | 1.391711 |
| C113 | C114 | 1.394854 |
| C114 | C116 | 1.388549 |
| C114 | H335 | 1.084608 |
| C115 | H334 | 1.085830 |
| C115 | C117 | 1.389900 |
| C116 | C258 | 1.505777 |
| C116 | C118 | 1.393731 |
| C117 | C262 | 1.504346 |
| C117 | C118 | 1.389218 |
| C118 | H119 | 1.085309 |
| C120 | C122 | 1.394626 |
| C120 | C121 | 1.394187 |
| C121 | C123 | 1.387261 |
| C121 | H327 | 1.084659 |
| C122 | C124 | 1.391493 |
| C122 | H326 | 1.086069 |
| C123 | C318 | 1.504509 |
| C123 | C125 | 1.389343 |
| C124 | C314 | 1.504922 |
| C124 | C125 | 1.392148 |
| C125 | H126 | 1.083401 |
| C127 | C128 | 1.394174 |
| C127 | C129 | 1.394993 |
| C128 | H133 | 1.083867 |
| C128 | C130 | 1.388563 |
| C129 | H134 | 1.083923 |
| C129 | C131 | 1.388057 |
| C130 | C205 | 1.505930 |
| C130 | C132 | 1.390801 |
| C131 | C201 | 1.505675 |
| C131 | C132 | 1.392832 |
| C132 | H135 | 1.086080 |
| C136 | C137 | 1.395749 |
| C136 | C138 | 1.394095 |
| C137 | H142 | 1.083749 |
| C137 | C139 | 1.387127 |
| C138 | C140 | 1.388939 |
| C138 | H143 | 1.083993 |
| C139 | C141 | 1.393103 |
| C139 | C213 | 1.505830 |
| C140 | C209 | 1.506041 |
| C140 | C141 | 1.390383 |
| C141 | H144 | 1.085919 |
| C145 | C147 | 1.394386 |
| C145 | C146 | 1.394024 |
| C146 | C148 | 1.387951 |
| C146 | H325 | 1.084691 |
| C147 | C149 | 1.390237 |
| C147 | H324 | 1.085502 |
| C148 | C294 | 1.505677 |
| C148 | C150 | 1.389302 |
| C149 | C150 | 1.392370 |
| C149 | C290 | 1.504035 |
| C150 | H151 | 1.083511 |
| C152 | C153 | 1.393704 |
| C152 | C154 | 1.395748 |
| C153 | H158 | 1.083963 |
| C153 | C155 | 1.389334 |
| C154 | C156 | 1.387859 |
| C154 | H159 | 1.083994 |
| C155 | C217 | 1.505340 |
| C155 | C157 | 1.390728 |
| C156 | C157 | 1.392697 |
| C156 | C221 | 1.505859 |
| C157 | H160 | 1.085988 |
| C161 | C162 | 1.392520 |
| C161 | C163 | 1.396172 |
| C162 | C164 | 1.390245 |
| C162 | H167 | 1.084459 |
| C163 | H168 | 1.083937 |
| C163 | C165 | 1.386711 |
| C164 | C225 | 1.504327 |
| C164 | C166 | 1.389555 |
| C165 | C166 | 1.393756 |
| C165 | C229 | 1.505438 |
| C166 | H169 | 1.085591 |
| C170 | C172 | 1.393034 |
| C170 | C171 | 1.394332 |
| C171 | H176 | 1.083717 |
| C171 | C173 | 1.388667 |
| C172 | H177 | 1.084933 |
| C172 | C174 | 1.390139 |
| C173 | C233 | 1.503899 |
| C173 | C175 | 1.392745 |
| C174 | C237 | 1.504456 |
| C174 | C175 | 1.391026 |
| C175 | H178 | 1.085362 |
| C179 | C181 | 1.394451 |
| C179 | C180 | 1.392651 |
| C180 | C182 | 1.390265 |
| C180 | H332 | 1.086419 |
| C181 | H333 | 1.084638 |
| C181 | C183 | 1.389019 |
| C182 | C270 | 1.504268 |
| C182 | C184 | 1.389595 |
| C183 | C266 | 1.504515 |
| C183 | C184 | 1.393457 |
| C184 | H185 | 1.085336 |
| C186 | C188 | 1.393201 |
| C186 | C187 | 1.392594 |
| C187 | C189 | 1.392174 |
| C187 | H336 | 1.086034 |
| C188 | H257 | 1.085449 |
| C188 | C190 | 1.388708 |
| C189 | C298 | 1.502125 |
| C189 | C191 | 1.391341 |
| C190 | C302 | 1.503836 |
| C190 | C191 | 1.390627 |
| C191 | H192 | 1.082962 |
| C193 | F196 | 1.356154 |
| C193 | F194 | 1.346707 |
| C193 | F195 | 1.353619 |
| C197 | F200 | 1.354168 |
| C197 | F198 | 1.351738 |
| C197 | F199 | 1.350291 |
| C201 | F204 | 1.354288 |
| C201 | F202 | 1.354676 |
| C201 | F203 | 1.346854 |
| C205 | F206 | 1.348141 |
| C205 | F207 | 1.351789 |
| C205 | F208 | 1.355911 |
| C209 | F210 | 1.351086 |
| C209 | F212 | 1.353711 |
| C209 | F211 | 1.352001 |
| C213 | F215 | 1.345581 |
| C213 | F216 | 1.353760 |
| C213 | F214 | 1.355771 |
| C217 | F220 | 1.356191 |
| C217 | F219 | 1.348874 |
| C217 | F218 | 1.352035 |
| C221 | F223 | 1.356076 |
| C221 | F224 | 1.345589 |
| C221 | F222 | 1.353652 |
| C225 | F226 | 1.352173 |
| C225 | F227 | 1.350643 |
| C225 | F228 | 1.356146 |
| C229 | F230 | 1.356017 |
| C229 | F231 | 1.344570 |
| C229 | F232 | 1.355647 |
| C233 | F236 | 1.356048 |
| C233 | F234 | 1.349713 |
| C233 | F235 | 1.355444 |
| C237 | F238 | 1.358854 |
| C237 | F239 | 1.348441 |
| C237 | F240 | 1.352585 |
| C241 | F243 | 1.355907 |
| C241 | F242 | 1.349860 |
| C241 | F244 | 1.354751 |
| C245 | F248 | 1.355808 |
| C245 | F246 | 1.353563 |
| C245 | F247 | 1.350876 |
| C249 | F251 | 1.351514 |
| C249 | F250 | 1.355573 |
| C249 | F252 | 1.349460 |
| C253 | F256 | 1.356647 |
| C253 | F254 | 1.348772 |
| C253 | F255 | 1.353044 |
| C258 | F259 | 1.358346 |
| C258 | F261 | 1.352202 |
| C258 | F260 | 1.346373 |
| C262 | F264 | 1.348701 |
| C262 | F263 | 1.351388 |
| C262 | F265 | 1.355955 |
| C266 | F268 | 1.347402 |
| C266 | F267 | 1.358534 |
| C266 | F269 | 1.353651 |
| C270 | F272 | 1.351107 |
| C270 | F273 | 1.357953 |
| C270 | F271 | 1.347945 |
| C274 | F275 | 1.345617 |
| C274 | F277 | 1.359756 |
| C274 | F276 | 1.355015 |
| C278 | F281 | 1.348772 |
| C278 | F280 | 1.353216 |
| C278 | F279 | 1.361385 |
| C282 | F283 | 1.352115 |
| C282 | F285 | 1.344828 |
| C282 | F284 | 1.359434 |
| C286 | F287 | 1.358178 |
| C286 | F289 | 1.347148 |
| C286 | F288 | 1.353413 |
| C290 | F291 | 1.347948 |
| C290 | F292 | 1.355786 |
| C290 | F293 | 1.355085 |
| C294 | F296 | 1.345631 |
| C294 | F297 | 1.358213 |
| C294 | F295 | 1.353513 |
| C298 | F301 | 1.357915 |
| C298 | F299 | 1.359020 |
| C298 | F300 | 1.347353 |
| C302 | F305 | 1.348452 |
| C302 | F304 | 1.355298 |
| C302 | F303 | 1.356745 |
| C306 | F307 | 1.354223 |
| C306 | F309 | 1.355036 |
| C306 | F308 | 1.348100 |
| C310 | F313 | 1.345414 |
| C310 | F311 | 1.356597 |
| C310 | F312 | 1.359036 |
| C314 | F317 | 1.348992 |
| C314 | F315 | 1.355443 |
| C314 | F316 | 1.352273 |
| C318 | F321 | 1.357402 |
| C318 | F319 | 1.343735 |
| C318 | F320 | 1.357949 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -27128.74393506741035 | Eh |
| Nuclear Repulsion | 153703.81137206710991 | Eh |
| Electronic Energy | -180832.55530713452026 | Eh |
| One Electron Energy | -344689.06614965095650 | Eh |
| Two Electron Energy | 163856.51084251643624 | Eh |
| Potential Energy | -54178.12997791857924 | Eh |
| Kinetic Energy | 27049.38604285116890 | Eh |
| Virial Ratio | 2.00293381491508 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -27128.74393507 | Eh |
| Dispersion correction | -0.25361866 | Eh |
| Final Single Point Energy | -27128.63558026 | Eh |
| Nuclear Repulsion | 153703.81137207 | Eh |
| <S^2> | 143.874 | (expected value: 143.75) |
Report data
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