GENERAL INFO
| Title: | YWHKNKYVLTYSCLFAA |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285127 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C102H146N23O24S |
| Calculation type: | Single point |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.467873 |
| N1 | H293 | 1.000000 |
| N1 | H292 | 1.000000 |
| N1 | H294 | 1.000000 |
| C2 | C4 | 1.535686 |
| C2 | C19 | 1.534068 |
| C2 | H3 | 1.089442 |
| C4 | C7 | 1.519050 |
| C4 | H6 | 1.090304 |
| C4 | H5 | 1.090033 |
| C7 | C17 | 1.409794 |
| C7 | C8 | 1.407787 |
| C8 | C10 | 1.408850 |
| C8 | H9 | 1.087168 |
| C10 | C12 | 1.409130 |
| C10 | H11 | 1.082287 |
| C12 | C15 | 1.413516 |
| C12 | O13 | 1.359180 |
| O13 | H14 | 0.957135 |
| C15 | C17 | 1.409231 |
| C15 | H16 | 1.081586 |
| C17 | H18 | 1.080338 |
| C19 | N21 | 1.334778 |
| C19 | O20 | 1.234579 |
| N21 | C23 | 1.460185 |
| N21 | H22 | 1.011338 |
| C23 | C25 | 1.532896 |
| C23 | C43 | 1.529074 |
| C23 | H24 | 1.090468 |
| C25 | C28 | 1.498473 |
| C25 | H27 | 1.091312 |
| C25 | H26 | 1.091276 |
| C28 | C42 | 1.464449 |
| C28 | C29 | 1.354367 |
| C29 | N31 | 1.382233 |
| C29 | H30 | 1.081201 |
| N31 | C33 | 1.376911 |
| N31 | H32 | 1.011768 |
| C33 | C42 | 1.429493 |
| C33 | C34 | 1.400392 |
| C34 | C36 | 1.403251 |
| C34 | H35 | 1.077534 |
| C36 | C38 | 1.405415 |
| C36 | H37 | 1.084734 |
| C38 | C40 | 1.409906 |
| C38 | H39 | 1.083593 |
| C40 | C42 | 1.414607 |
| C40 | H41 | 1.078126 |
| C43 | N45 | 1.331798 |
| C43 | O44 | 1.233288 |
| N45 | C47 | 1.465591 |
| N45 | H46 | 1.018246 |
| C47 | C49 | 1.539322 |
| C47 | C60 | 1.535841 |
| C47 | H48 | 1.091584 |
| C49 | C52 | 1.504801 |
| C49 | H51 | 1.091200 |
| C49 | H50 | 1.090360 |
| C52 | N53 | 1.397201 |
| C52 | C58 | 1.362476 |
| N53 | C54 | 1.343083 |
| C54 | N56 | 1.342873 |
| C54 | H55 | 1.082645 |
| N56 | C58 | 1.375552 |
| N56 | H57 | 1.010855 |
| C58 | H59 | 1.080841 |
| C60 | N62 | 1.346165 |
| C60 | O61 | 1.223168 |
| N62 | C64 | 1.482644 |
| N62 | H63 | 1.008235 |
| C64 | C66 | 1.547489 |
| C64 | C82 | 1.532759 |
| C64 | H65 | 1.090553 |
| C66 | C69 | 1.538375 |
| C66 | H67 | 1.091687 |
| C66 | H68 | 1.090604 |
| C69 | C72 | 1.539155 |
| C69 | H71 | 1.090996 |
| C69 | H70 | 1.080623 |
| C72 | C75 | 1.537410 |
| C72 | H74 | 1.092731 |
| C72 | H73 | 1.092310 |
| C75 | N78 | 1.487279 |
| C75 | H77 | 1.094518 |
| C75 | H76 | 1.094268 |
| N78 | H81 | 1.020360 |
| N78 | H80 | 1.010642 |
| N78 | H79 | 1.009367 |
| C82 | N84 | 1.329821 |
| C82 | O83 | 1.234261 |
| N84 | C86 | 1.459638 |
| N84 | H85 | 1.013039 |
| C86 | C96 | 1.537902 |
| C86 | C88 | 1.536687 |
| C86 | H87 | 1.089499 |
| C88 | C91 | 1.518750 |
| C88 | H89 | 1.089127 |
| C88 | H90 | 1.086880 |
| C91 | N93 | 1.309175 |
| C91 | O92 | 1.216738 |
| N93 | H94 | 1.011235 |
| N93 | H95 | 1.003289 |
| C96 | N98 | 1.342357 |
| C96 | O97 | 1.222415 |
| N98 | C100 | 1.472769 |
| N98 | H99 | 1.009615 |
| C100 | C102 | 1.549314 |
| C100 | C118 | 1.543930 |
| C100 | H101 | 1.088395 |
| C102 | C105 | 1.543620 |
| C102 | H104 | 1.091766 |
| C102 | H103 | 1.090092 |
| C105 | C108 | 1.540549 |
| C105 | H106 | 1.091725 |
| C105 | H107 | 1.089847 |
| C108 | C111 | 1.537294 |
| C108 | H110 | 1.092323 |
| C108 | H109 | 1.090713 |
| C111 | N114 | 1.487161 |
| C111 | H113 | 1.094737 |
| C111 | H112 | 1.094150 |
| N114 | H116 | 1.019613 |
| N114 | H115 | 1.011365 |
| N114 | H117 | 1.011116 |
| C118 | N120 | 1.333883 |
| C118 | O119 | 1.224637 |
| N120 | C122 | 1.455160 |
| N120 | H121 | 1.000282 |
| C122 | C139 | 1.536178 |
| C122 | C124 | 1.533754 |
| C122 | H123 | 1.091965 |
| C124 | C127 | 1.513952 |
| C124 | H125 | 1.091773 |
| C124 | H126 | 1.091744 |
| C127 | C128 | 1.410292 |
| C127 | C137 | 1.407640 |
| C128 | C130 | 1.405655 |
| C128 | H129 | 1.081324 |
| C130 | C132 | 1.409475 |
| C130 | H131 | 1.081678 |
| C132 | C135 | 1.411088 |
| C132 | O133 | 1.356706 |
| O133 | H134 | 0.957297 |
| C135 | C137 | 1.406809 |
| C135 | H136 | 1.080260 |
| C137 | H138 | 1.079938 |
| C139 | N141 | 1.333664 |
| C139 | O140 | 1.232236 |
| N141 | C143 | 1.469667 |
| N141 | H142 | 1.008184 |
| C143 | C145 | 1.547214 |
| C143 | C155 | 1.541985 |
| C143 | H144 | 1.090699 |
| C145 | C151 | 1.537739 |
| C145 | C147 | 1.533871 |
| C145 | H146 | 1.089101 |
| C147 | H150 | 1.090784 |
| C147 | H148 | 1.089761 |
| C147 | H149 | 1.089132 |
| C151 | H154 | 1.089328 |
| C151 | H152 | 1.088958 |
| C151 | H153 | 1.088582 |
| C155 | N157 | 1.331696 |
| C155 | O156 | 1.230236 |
| N157 | C159 | 1.477870 |
| N157 | H158 | 1.012484 |
| C159 | C174 | 1.559986 |
| C159 | C161 | 1.549549 |
| C159 | H160 | 1.090513 |
| C161 | C164 | 1.541220 |
| C161 | H163 | 1.092118 |
| C161 | H162 | 1.091774 |
| C164 | C166 | 1.530195 |
| C164 | C170 | 1.529224 |
| C164 | H165 | 1.087790 |
| C166 | H167 | 1.090208 |
| C166 | H169 | 1.089346 |
| C166 | H168 | 1.088530 |
| C170 | H171 | 1.089726 |
| C170 | H172 | 1.089522 |
| C170 | H173 | 1.089111 |
| C174 | N176 | 1.334753 |
| C174 | O175 | 1.227396 |
| N176 | C178 | 1.478043 |
| N176 | H177 | 1.010531 |
| C178 | C180 | 1.541841 |
| C178 | C188 | 1.533074 |
| C178 | H179 | 1.090495 |
| C180 | C182 | 1.526782 |
| C180 | O186 | 1.409969 |
| C180 | H181 | 1.090865 |
| C182 | H183 | 1.088460 |
| C182 | H185 | 1.088398 |
| C182 | H184 | 1.088315 |
| O186 | H187 | 0.965433 |
| C188 | N190 | 1.336608 |
| C188 | O189 | 1.228725 |
| N190 | C192 | 1.471680 |
| N190 | H191 | 1.013631 |
| C192 | C194 | 1.538890 |
| C192 | C209 | 1.536991 |
| C192 | H193 | 1.090187 |
| C194 | C197 | 1.515777 |
| C194 | H196 | 1.091561 |
| C194 | H195 | 1.091420 |
| C197 | C198 | 1.410070 |
| C197 | C207 | 1.407825 |
| C198 | C200 | 1.408503 |
| C198 | H199 | 1.084473 |
| C200 | C202 | 1.411497 |
| C200 | H201 | 1.080223 |
| C202 | C205 | 1.411452 |
| C202 | O203 | 1.361351 |
| O203 | H204 | 0.958141 |
| C205 | C207 | 1.409948 |
| C205 | H206 | 1.080532 |
| C207 | H208 | 1.081216 |
| C209 | N211 | 1.333663 |
| C209 | O210 | 1.228564 |
| N211 | C213 | 1.460421 |
| N211 | H212 | 1.009203 |
| C213 | C220 | 1.527443 |
| C213 | C215 | 1.526941 |
| C213 | H214 | 1.090545 |
| C215 | O218 | 1.413147 |
| C215 | H216 | 1.090358 |
| C215 | H217 | 1.090345 |
| O218 | H219 | 0.961458 |
| C220 | N222 | 1.331355 |
| C220 | O221 | 1.231587 |
| N222 | C224 | 1.457689 |
| N222 | H223 | 1.005635 |
| C224 | C231 | 1.543501 |
| C224 | C226 | 1.530066 |
| C224 | H225 | 1.090494 |
| C226 | S229 | 1.815300 |
| C226 | H227 | 1.089876 |
| C226 | H228 | 1.089711 |
| S229 | H230 | 1.337796 |
| C231 | N233 | 1.336087 |
| C231 | O232 | 1.230523 |
| N233 | C235 | 1.468363 |
| N233 | H234 | 1.007623 |
| C235 | C250 | 1.550387 |
| C235 | C237 | 1.544262 |
| C235 | H236 | 1.090951 |
| C237 | C240 | 1.542148 |
| C237 | H238 | 1.091046 |
| C237 | H239 | 1.089950 |
| C240 | C246 | 1.528861 |
| C240 | C242 | 1.526634 |
| C240 | H241 | 1.090146 |
| C242 | H244 | 1.088683 |
| C242 | H245 | 1.088619 |
| C242 | H243 | 1.088415 |
| C246 | H248 | 1.089700 |
| C246 | H249 | 1.089379 |
| C246 | H247 | 1.089328 |
| C250 | N252 | 1.336332 |
| C250 | O251 | 1.229405 |
| N252 | C254 | 1.470398 |
| N252 | H253 | 1.012232 |
| C254 | C270 | 1.538087 |
| C254 | C256 | 1.535842 |
| C254 | H255 | 1.090410 |
| C256 | C259 | 1.518643 |
| C256 | H258 | 1.090857 |
| C256 | H257 | 1.090594 |
| C259 | C268 | 1.408864 |
| C259 | C260 | 1.408380 |
| C260 | C262 | 1.406310 |
| C260 | H261 | 1.081808 |
| C262 | C264 | 1.404740 |
| C262 | H263 | 1.082463 |
| C264 | C266 | 1.406171 |
| C264 | H265 | 1.080124 |
| C266 | C268 | 1.407174 |
| C266 | H267 | 1.081815 |
| C268 | H269 | 1.081365 |
| C270 | N272 | 1.330444 |
| C270 | O271 | 1.230896 |
| N272 | C274 | 1.458289 |
| N272 | H273 | 1.009246 |
| C274 | C276 | 1.536672 |
| C274 | C280 | 1.534423 |
| C274 | H275 | 1.092042 |
| C276 | H278 | 1.091521 |
| C276 | H279 | 1.090032 |
| C276 | H277 | 1.089319 |
| C280 | N282 | 1.332001 |
| C280 | O281 | 1.231511 |
| N282 | C284 | 1.460595 |
| N282 | H283 | 1.010198 |
| C284 | C290 | 1.535639 |
| C284 | C286 | 1.535042 |
| C284 | H285 | 1.090608 |
| C286 | H289 | 1.090925 |
| C286 | H287 | 1.090520 |
| C286 | H288 | 1.090291 |
| C290 | O295 | 1.430000 |
| C290 | O291 | 1.258400 |
| O295 | H296 | 0.960000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -7440.90886849 | Eh |
| Nuclear Repulsion | 36566.28808079 | Eh |
| Electronic Energy | -44007.19694928 | Eh |
| One Electron Energy | -82934.22450094 | Eh |
| Two Electron Energy | 38927.02755166 | Eh |
| Potential Energy | -14852.03977507 | Eh |
| Kinetic Energy | 7411.13090658 | Eh |
| Virial Ratio | 2.00401801 | |
| Dispersion correction | -0.551885195 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 3 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.14604 | 21.06950 | 14.92345 |
| y | -14.31916 | 13.21506 | -1.10410 |
| z | 106.70685 | -58.38361 | 48.32323 |
| μ [Debye] | 128.58241 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7440.90886849 | Eh |
| Final Single Point Energy | -7441.46075368 | |
| Nuclear Repulsion | 36566.28808079 | Eh |
| Dispersion correction | -0.551885195 | Eh |
Report data
This HTML file
