GENERAL INFO
| Title: | TS_7b |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/99960 |
| Program: | |
| Author: | Aragay, Gemma |
| Formula: | C142H111N21O2 |
| Calculation type: | Single point |
| Method(s): | DFT (b-p, ri-j, gridsize:m4) |
ATOM INFO
Atomic coordinates [Å]
| 276 | |||
|---|---|---|---|
| TS_7b | |||
| C | -2.381464 | -3.849095 | -1.695724 |
| C | -5.341990 | -2.399659 | 4.253051 |
| C | -7.509086 | 3.978474 | 1.501088 |
| C | -4.404327 | 2.074614 | -4.426739 |
| N | -2.903576 | -3.853946 | -2.878185 |
| N | -5.516043 | -3.102864 | 3.181349 |
| N | -7.944971 | 2.796035 | 1.793755 |
| N | -5.564643 | 2.590628 | -4.678544 |
| C | 4.683833 | 8.141784 | 3.060738 |
| C | 5.412710 | 9.218888 | 2.551646 |
| H | 5.472028 | 10.222998 | 2.986092 |
| C | 6.065011 | 8.781639 | 1.361869 |
| H | 6.714940 | 9.390448 | 0.723445 |
| C | 5.727355 | 7.441892 | 1.155533 |
| C | 6.120797 | 6.512888 | 0.005553 |
| C | 4.872944 | 6.011534 | -0.774141 |
| C | 4.895329 | 4.782708 | -1.470905 |
| H | 5.811125 | 4.169810 | -1.443586 |
| C | 3.768374 | 4.316659 | -2.156826 |
| H | 3.777989 | 3.332607 | -2.652788 |
| C | 2.570367 | 5.074223 | -2.204061 |
| C | 2.572661 | 6.349626 | -1.579554 |
| H | 1.658471 | 6.965843 | -1.580159 |
| C | 3.702292 | 6.798690 | -0.877568 |
| H | 3.669872 | 7.775292 | -0.366836 |
| C | 6.942415 | 7.339705 | -1.023220 |
| H | 7.220199 | 6.705223 | -1.890129 |
| H | 7.870515 | 7.736495 | -0.561117 |
| H | 6.338645 | 8.192044 | -1.397524 |
| C | 6.991852 | 5.343642 | 0.474927 |
| C | 8.291862 | 5.004554 | 0.093718 |
| H | 8.930420 | 5.566186 | -0.597146 |
| C | 8.643016 | 3.794940 | 0.760631 |
| H | 9.598800 | 3.267496 | 0.669919 |
| C | 7.555562 | 3.402543 | 1.545354 |
| C | 7.401383 | 2.151978 | 2.416451 |
| C | 6.262246 | 1.218604 | 1.915829 |
| C | 5.765648 | 1.274436 | 0.595810 |
| H | 6.145873 | 2.049225 | -0.088411 |
| C | 4.787150 | 0.376792 | 0.140655 |
| H | 4.386730 | 0.487399 | -0.880640 |
| C | 4.257080 | -0.616455 | 1.002371 |
| C | 4.773410 | -0.689413 | 2.321838 |
| H | 4.368746 | -1.459368 | 2.998875 |
| C | 5.759411 | 0.199955 | 2.759715 |
| H | 6.142647 | 0.124265 | 3.791026 |
| C | 8.704361 | 1.314735 | 2.267284 |
| H | 8.633172 | 0.384082 | 2.866766 |
| H | 9.587417 | 1.892111 | 2.612701 |
| H | 8.856523 | 1.031438 | 1.205476 |
| C | 7.217554 | 2.470934 | 3.904220 |
| C | 8.041375 | 2.145689 | 4.985461 |
| H | 9.014991 | 1.645953 | 4.929634 |
| C | 7.387578 | 2.572113 | 6.178770 |
| H | 7.772350 | 2.461660 | 7.198845 |
| C | 6.170604 | 3.153918 | 5.814870 |
| C | 5.072640 | 3.751646 | 6.699450 |
| C | 3.727805 | 2.991180 | 6.522006 |
| C | 3.709919 | 1.587808 | 6.338888 |
| H | 4.669600 | 1.047948 | 6.269511 |
| C | 2.506971 | 0.871785 | 6.247489 |
| H | 2.534294 | -0.224303 | 6.129779 |
| C | 1.257869 | 1.541900 | 6.343994 |
| C | 1.276616 | 2.935183 | 6.595502 |
| H | 0.311236 | 3.453866 | 6.708466 |
| C | 2.483431 | 3.643029 | 6.666517 |
| H | 2.463413 | 4.728406 | 6.849648 |
| C | 5.480223 | 3.537989 | 8.184173 |
| H | 4.698562 | 3.948299 | 8.856398 |
| H | 6.442635 | 4.044400 | 8.407287 |
| H | 5.593093 | 2.455438 | 8.400397 |
| C | 4.911416 | 5.255354 | 6.468027 |
| C | 5.182653 | 6.322056 | 7.328736 |
| H | 5.593362 | 6.247310 | 8.341873 |
| C | 4.826198 | 7.528165 | 6.656527 |
| H | 4.914879 | 8.542199 | 7.062333 |
| C | 4.341273 | 7.185860 | 5.391783 |
| C | 3.772239 | 8.080772 | 4.288247 |
| C | 2.331337 | 7.647388 | 3.908867 |
| C | 1.453115 | 7.135328 | 4.891963 |
| H | 1.825868 | 7.002837 | 5.921334 |
| C | 0.123073 | 6.816653 | 4.594076 |
| H | -0.537970 | 6.447495 | 5.395283 |
| C | -0.388407 | 7.006152 | 3.283270 |
| C | 0.472279 | 7.576274 | 2.313891 |
| H | 0.064461 | 7.760192 | 1.306920 |
| C | 1.806108 | 7.875896 | 2.618197 |
| H | 2.455521 | 8.314657 | 1.844220 |
| C | 3.641721 | 9.521409 | 4.858374 |
| H | 2.973619 | 9.523219 | 5.744299 |
| H | 3.209743 | 10.197578 | 4.091917 |
| H | 4.632544 | 9.918860 | 5.163216 |
| N | 4.889653 | 7.073704 | 2.199696 |
| N | 6.565231 | 4.358101 | 1.355601 |
| N | 6.087457 | 3.079366 | 4.432118 |
| N | 4.406114 | 5.804174 | 5.299097 |
| H | 5.649657 | 4.355901 | 1.832431 |
| H | 4.475732 | 6.132473 | 2.331564 |
| H | 4.108601 | 5.257269 | 4.474510 |
| H | 5.312600 | 3.482995 | 3.872970 |
| H | -2.984326 | -4.083534 | -0.782792 |
| H | -6.182041 | -2.139325 | 4.944490 |
| H | -8.026786 | 4.651855 | 0.773114 |
| H | -4.265822 | 0.968690 | -4.330257 |
| C | -10.143004 | -5.445001 | -0.704761 |
| C | -10.436921 | -6.728063 | -1.171518 |
| H | -11.002251 | -7.497462 | -0.633603 |
| C | -9.866735 | -6.861734 | -2.472358 |
| H | -9.917654 | -7.751975 | -3.109263 |
| C | -9.229997 | -5.658941 | -2.786748 |
| C | -8.426430 | -5.270536 | -4.029795 |
| C | -6.988714 | -4.820930 | -3.652703 |
| C | -6.246210 | -3.949698 | -4.480320 |
| H | -6.729061 | -3.512878 | -5.369174 |
| C | -4.901272 | -3.661048 | -4.212875 |
| H | -4.323982 | -2.992234 | -4.871382 |
| C | -4.243082 | -4.212055 | -3.085832 |
| C | -4.978539 | -5.109613 | -2.267274 |
| H | -4.482951 | -5.615722 | -1.422613 |
| C | -6.318377 | -5.403014 | -2.551664 |
| H | -6.860129 | -6.126083 | -1.919635 |
| C | -8.246892 | -6.546034 | -4.901347 |
| H | -7.655244 | -6.307608 | -5.809225 |
| H | -9.230034 | -6.954044 | -5.216457 |
| H | -7.708630 | -7.328241 | -4.327143 |
| C | -9.154806 | -4.223098 | -4.875632 |
| C | -9.745360 | -4.355903 | -6.134145 |
| H | -9.791414 | -5.272038 | -6.733283 |
| C | -10.279489 | -3.087128 | -6.503969 |
| H | -10.805257 | -2.858645 | -7.437662 |
| C | -10.011382 | -2.188727 | -5.468747 |
| C | -10.325279 | -0.693479 | -5.380747 |
| C | -9.037006 | 0.152638 | -5.177692 |
| C | -7.772988 | -0.315088 | -5.601638 |
| H | -7.699845 | -1.314305 | -6.060203 |
| C | -6.616418 | 0.465000 | -5.465192 |
| H | -5.653986 | 0.068971 | -5.827630 |
| C | -6.678516 | 1.766119 | -4.901079 |
| C | -7.958013 | 2.269996 | -4.553634 |
| H | -8.022451 | 3.300269 | -4.167249 |
| C | -9.106009 | 1.473037 | -4.673347 |
| H | -10.087177 | 1.880490 | -4.376702 |
| C | -10.907430 | -0.244744 | -6.750674 |
| H | -11.119579 | 0.844316 | -6.739462 |
| H | -11.849951 | -0.786167 | -6.976481 |
| H | -10.176865 | -0.447814 | -7.560669 |
| C | -11.362710 | -0.377153 | -4.300119 |
| C | -12.622621 | 0.213129 | -4.420914 |
| H | -13.107799 | 0.515392 | -5.355730 |
| C | -13.166360 | 0.358349 | -3.109704 |
| H | -14.142608 | 0.790123 | -2.862448 |
| C | -12.233870 | -0.144908 | -2.200133 |
| C | -12.286958 | -0.186163 | -0.671272 |
| C | -11.127185 | 0.633472 | -0.040832 |
| C | -10.574736 | 1.758575 | -0.695363 |
| H | -10.944326 | 2.027581 | -1.698771 |
| C | -9.560281 | 2.526376 | -0.105449 |
| H | -9.133626 | 3.372456 | -0.669160 |
| C | -9.042178 | 2.186560 | 1.172093 |
| C | -9.621866 | 1.079819 | 1.841178 |
| H | -9.230580 | 0.819327 | 2.837760 |
| C | -10.650154 | 0.333743 | 1.255011 |
| H | -11.091216 | -0.512863 | 1.805050 |
| C | -13.595480 | 0.519474 | -0.217437 |
| H | -13.660651 | 0.528845 | 0.890125 |
| H | -14.487700 | -0.003664 | -0.621205 |
| H | -13.608239 | 1.569410 | -0.576146 |
| C | -12.301799 | -1.613691 | -0.118545 |
| C | -13.299365 | -2.281689 | 0.594658 |
| H | -14.297299 | -1.893592 | 0.827502 |
| C | -12.786648 | -3.557055 | 0.975943 |
| H | -13.323882 | -4.321819 | 1.547907 |
| C | -11.479962 | -3.656311 | 0.492762 |
| C | -10.468714 | -4.794750 | 0.641740 |
| C | -9.170858 | -4.329100 | 1.358570 |
| C | -9.161878 | -3.238059 | 2.256766 |
| H | -10.094912 | -2.676498 | 2.423782 |
| C | -7.990446 | -2.837577 | 2.918935 |
| H | -8.017545 | -1.946023 | 3.566738 |
| C | -6.764748 | -3.519136 | 2.701525 |
| C | -6.783232 | -4.641664 | 1.833275 |
| H | -5.837253 | -5.180571 | 1.664051 |
| C | -7.960991 | -5.043119 | 1.191094 |
| H | -7.944173 | -5.916944 | 0.519531 |
| C | -11.093871 | -5.877128 | 1.565105 |
| H | -11.324782 | -5.444164 | 2.560479 |
| H | -10.383455 | -6.717945 | 1.705244 |
| H | -12.032146 | -6.276747 | 1.126710 |
| N | -9.413344 | -4.814512 | -1.702468 |
| N | -9.331402 | -2.901808 | -4.489441 |
| N | -11.148045 | -0.584538 | -2.944530 |
| N | -11.209806 | -2.468571 | -0.171806 |
| H | -8.980102 | -2.504015 | -3.603993 |
| H | -9.048871 | -3.850095 | -1.649094 |
| H | -10.316309 | -2.249573 | -0.641663 |
| H | -10.313524 | -1.044595 | -2.544991 |
| N | 3.166081 | -1.434204 | 0.678216 |
| N | 0.003656 | 0.928097 | 6.213997 |
| N | -1.690119 | 6.687734 | 2.877495 |
| N | 1.440394 | 4.443979 | -2.741710 |
| C | 2.898570 | -1.842986 | -0.520172 |
| C | -0.176930 | -0.073591 | 5.418185 |
| C | -2.362681 | 5.737489 | 3.439208 |
| C | 0.400787 | 5.054659 | -3.209812 |
| C | -0.986779 | -3.470838 | -1.434927 |
| C | -0.089057 | -3.121878 | -2.474533 |
| H | -0.440853 | -3.200027 | -3.515396 |
| C | 1.195631 | -2.657677 | -2.175706 |
| H | 1.876435 | -2.365525 | -2.994087 |
| C | 1.622801 | -2.507325 | -0.830083 |
| C | 0.745666 | -2.918273 | 0.206109 |
| H | 1.092374 | -2.832082 | 1.248153 |
| C | -0.530691 | -3.394618 | -0.093595 |
| H | -1.210710 | -3.694510 | 0.722486 |
| C | -3.188520 | 2.864406 | -4.195602 |
| C | -1.984617 | 2.184486 | -3.872596 |
| H | -1.979873 | 1.081874 | -3.835243 |
| C | -0.817646 | 2.890498 | -3.582449 |
| H | 0.116027 | 2.366473 | -3.324933 |
| C | -0.805993 | 4.308133 | -3.602505 |
| C | -1.999556 | 4.987791 | -3.962535 |
| H | -2.003637 | 6.091086 | -3.995372 |
| C | -3.171905 | 4.281237 | -4.251314 |
| H | -4.104232 | 4.806429 | -4.513234 |
| C | -6.262577 | 4.497454 | 2.080750 |
| C | -5.647910 | 5.656732 | 1.538858 |
| H | -6.156220 | 6.208205 | 0.728811 |
| C | -4.395348 | 6.082717 | 1.988174 |
| H | -3.895088 | 6.959480 | 1.547567 |
| C | -3.719952 | 5.373887 | 3.013355 |
| C | -4.365147 | 4.254491 | 3.601781 |
| H | -3.864623 | 3.716967 | 4.426312 |
| C | -5.609176 | 3.818939 | 3.141723 |
| H | -6.108436 | 2.942392 | 3.584341 |
| C | -4.016759 | -1.874519 | 4.618160 |
| C | -3.871756 | -0.942749 | 5.679909 |
| H | -4.758961 | -0.654442 | 6.270275 |
| C | -2.630051 | -0.366443 | 5.968361 |
| H | -2.518847 | 0.378277 | 6.772510 |
| C | -1.481898 | -0.719208 | 5.214719 |
| C | -1.619669 | -1.689551 | 4.188259 |
| H | -0.730444 | -1.983442 | 3.604570 |
| C | -2.861222 | -2.249748 | 3.887809 |
| H | -2.977053 | -2.982507 | 3.074066 |
| H | 3.589588 | -1.663668 | -1.380940 |
| H | 0.651420 | -0.473116 | 4.779696 |
| H | -1.926950 | 5.098290 | 4.247192 |
| H | 0.353448 | 6.166267 | -3.321353 |
| N | -2.975855 | 0.205488 | -0.423679 |
| N | -1.918046 | -0.003248 | -0.878666 |
| C | -0.856055 | 1.023706 | 0.911317 |
| C | -1.793862 | 1.327148 | 1.670934 |
| N | -3.587241 | 0.578377 | 0.604408 |
| H | -2.370006 | 1.703541 | 2.508829 |
| C | 0.490306 | 0.891617 | 0.344911 |
| C | -4.869673 | 1.268815 | 0.484034 |
| H | -5.170482 | 1.536845 | 1.519376 |
| H | -4.763840 | 2.222892 | -0.080877 |
| C | -5.922422 | 0.390325 | -0.148652 |
| C | -6.718271 | 0.854687 | -1.207430 |
| C | -7.692727 | 0.036395 | -1.768143 |
| N | -7.887407 | -1.228834 | -1.296782 |
| C | -7.099504 | -1.727105 | -0.294398 |
| C | -6.119797 | -0.935117 | 0.288562 |
| O | -8.851539 | -1.973950 | -1.801399 |
| N | 1.443633 | 1.810211 | 1.001026 |
| H | 0.872301 | -0.145774 | 0.460913 |
| H | 0.497531 | 1.115096 | -0.741023 |
| C | 1.659560 | 3.055010 | 0.475474 |
| C | 2.485502 | 3.959404 | 1.102486 |
| C | 3.171191 | 3.607052 | 2.315469 |
| C | 2.847401 | 2.319560 | 2.870234 |
| C | 2.011136 | 1.461207 | 2.196479 |
| O | 4.052540 | 4.379736 | 2.849208 |
| H | -6.593334 | 1.868171 | -1.618446 |
| H | -8.348478 | 0.345288 | -2.594304 |
| Atom | x | y | z | BASIS SET | ||
|---|---|---|---|---|---|---|
| TYPE | (Primitive) / [Contracted] | |||||
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | -1132 |
| Multiplicity | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|
