GENERAL INFO
| Title: | DVGSYTKAPDF |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285137 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C54H80N12O19 |
| Calculation type: | Single point |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C8 | 1.553765 |
| C1 | C3 | 1.543662 |
| C1 | N157 | 1.470000 |
| C1 | H2 | 1.089063 |
| C3 | C6 | 1.539374 |
| C3 | H5 | 1.091015 |
| C3 | H4 | 1.090791 |
| C6 | O155 | 1.301300 |
| C6 | O7 | 1.253533 |
| C8 | N10 | 1.339884 |
| C8 | O9 | 1.233411 |
| N10 | C12 | 1.482694 |
| N10 | H11 | 1.020369 |
| C12 | C14 | 1.547493 |
| C12 | C24 | 1.537944 |
| C12 | H13 | 1.088863 |
| C14 | C16 | 1.532737 |
| C14 | C20 | 1.532477 |
| C14 | H15 | 1.087356 |
| C16 | H19 | 1.088344 |
| C16 | H17 | 1.087897 |
| C16 | H18 | 1.086112 |
| C20 | H21 | 1.087892 |
| C20 | H22 | 1.087276 |
| C20 | H23 | 1.085583 |
| C24 | N26 | 1.334273 |
| C24 | O25 | 1.231288 |
| N26 | C28 | 1.468218 |
| N26 | H27 | 1.014989 |
| C28 | C31 | 1.537695 |
| C28 | H30 | 1.090041 |
| C28 | H29 | 1.089849 |
| C31 | N33 | 1.331785 |
| C31 | O32 | 1.227877 |
| N33 | C35 | 1.473011 |
| N33 | H34 | 1.013600 |
| C35 | C42 | 1.541636 |
| C35 | C37 | 1.535957 |
| C35 | H36 | 1.090656 |
| C37 | O40 | 1.409301 |
| C37 | H39 | 1.091425 |
| C37 | H38 | 1.091167 |
| O40 | H41 | 0.968432 |
| C42 | N44 | 1.334817 |
| C42 | O43 | 1.229903 |
| N44 | C46 | 1.460387 |
| N44 | H45 | 1.011575 |
| C46 | C48 | 1.532459 |
| C46 | C63 | 1.525186 |
| C46 | H47 | 1.091843 |
| C48 | C51 | 1.520557 |
| C48 | H49 | 1.091573 |
| C48 | H50 | 1.090705 |
| C51 | C52 | 1.409142 |
| C51 | C61 | 1.408946 |
| C52 | C54 | 1.407351 |
| C52 | H53 | 1.082133 |
| C54 | C56 | 1.410082 |
| C54 | H55 | 1.081276 |
| C56 | C59 | 1.412610 |
| C56 | O57 | 1.357246 |
| O57 | H58 | 0.954780 |
| C59 | C61 | 1.409509 |
| C59 | H60 | 1.079031 |
| C61 | H62 | 1.080964 |
| C63 | N65 | 1.335060 |
| C63 | O64 | 1.227229 |
| N65 | C67 | 1.472234 |
| N65 | H66 | 1.009535 |
| C67 | C77 | 1.538621 |
| C67 | C69 | 1.537755 |
| C67 | H68 | 1.091817 |
| C69 | C71 | 1.529594 |
| C69 | O75 | 1.405825 |
| C69 | H70 | 1.090022 |
| C71 | H74 | 1.088661 |
| C71 | H72 | 1.086476 |
| C71 | H73 | 1.085871 |
| O75 | H76 | 0.967018 |
| C77 | N79 | 1.344504 |
| C77 | O78 | 1.227233 |
| N79 | C81 | 1.484223 |
| N79 | H80 | 1.010915 |
| C81 | C83 | 1.549695 |
| C81 | C99 | 1.536886 |
| C81 | H82 | 1.089720 |
| C83 | C86 | 1.548609 |
| C83 | H84 | 1.091913 |
| C83 | H85 | 1.090961 |
| C86 | C89 | 1.542522 |
| C86 | H88 | 1.089069 |
| C86 | H87 | 1.084937 |
| C89 | C92 | 1.539084 |
| C89 | H90 | 1.089402 |
| C89 | H91 | 1.086900 |
| C92 | N95 | 1.484076 |
| C92 | H94 | 1.093093 |
| C92 | H93 | 1.093075 |
| N95 | H98 | 1.020598 |
| N95 | H97 | 1.016756 |
| N95 | H96 | 1.015474 |
| C99 | N101 | 1.324969 |
| C99 | O100 | 1.221865 |
| N101 | C103 | 1.456222 |
| N101 | H102 | 1.013853 |
| C103 | C109 | 1.543570 |
| C103 | C105 | 1.539295 |
| C103 | H104 | 1.090045 |
| C105 | H106 | 1.090489 |
| C105 | H107 | 1.090124 |
| C105 | H108 | 1.089294 |
| C109 | N111 | 1.344375 |
| C109 | O110 | 1.234178 |
| N111 | C121 | 1.462441 |
| N111 | C112 | 1.455367 |
| C112 | C115 | 1.529550 |
| C112 | H113 | 1.090837 |
| C112 | H114 | 1.090783 |
| C115 | C118 | 1.532374 |
| C115 | H117 | 1.089959 |
| C115 | H116 | 1.089751 |
| C118 | C121 | 1.530784 |
| C118 | H120 | 1.090631 |
| C118 | H119 | 1.090428 |
| C121 | C123 | 1.535008 |
| C121 | H122 | 1.090346 |
| C123 | N125 | 1.337751 |
| C123 | O124 | 1.224071 |
| N125 | C127 | 1.463635 |
| N125 | H126 | 1.003994 |
| C127 | C134 | 1.544231 |
| C127 | C129 | 1.536916 |
| C127 | H128 | 1.092295 |
| C129 | C132 | 1.529428 |
| C129 | H130 | 1.091726 |
| C129 | H131 | 1.090953 |
| C132 | O164 | 1.301300 |
| C132 | O133 | 1.249538 |
| C134 | N136 | 1.332113 |
| C134 | O135 | 1.231973 |
| N136 | C138 | 1.455929 |
| N136 | H137 | 1.019793 |
| C138 | C140 | 1.539530 |
| C138 | C161 | 1.534205 |
| C138 | H139 | 1.088842 |
| C140 | C143 | 1.522510 |
| C140 | H142 | 1.090721 |
| C140 | H141 | 1.090682 |
| C143 | C144 | 1.408798 |
| C143 | C152 | 1.407878 |
| C144 | C146 | 1.407746 |
| C144 | H145 | 1.081131 |
| C146 | C148 | 1.406471 |
| C146 | H147 | 1.081491 |
| C148 | C150 | 1.405319 |
| C148 | H149 | 1.081291 |
| C150 | C152 | 1.403891 |
| C150 | H151 | 1.085693 |
| C152 | H153 | 1.080990 |
| O154 | C161 | 1.230745 |
| O155 | H156 | 0.960001 |
| N157 | H159 | 1.000000 |
| N157 | H158 | 1.000000 |
| N157 | H160 | 1.000000 |
| C161 | O162 | 1.258400 |
| O162 | H163 | 0.960000 |
| O164 | H165 | 0.960000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4194.07471446 | Eh |
| Nuclear Repulsion | 15571.96293426 | Eh |
| Electronic Energy | -19766.03764872 | Eh |
| One Electron Energy | -36686.08913689 | Eh |
| Two Electron Energy | 16920.05148817 | Eh |
| Potential Energy | -8372.05746006 | Eh |
| Kinetic Energy | 4177.98274560 | Eh |
| Virial Ratio | 2.00385161 | |
| Dispersion correction | -0.307062531 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.60885 | 21.04094 | -11.56790 |
| y | 8.26130 | 4.15917 | 12.42047 |
| z | -3.77034 | 4.66564 | 0.89530 |
| μ [Debye] | 43.20203 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4194.07471446 | Eh |
| Nuclear Repulsion | 15571.96293426 | Eh |
| Dispersion correction | -0.307062531 | Eh |
Report data
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