GENERAL INFO
| Title: | T15_ligand_optimization_Singlet_State_CAMB3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479447 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C49H42NO7Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O7 | 2.298625 |
| Y1 | O15 | 2.250440 |
| Y1 | O12 | 2.311886 |
| Y1 | O2 | 2.299212 |
| Y1 | O8 | 2.256156 |
| Y1 | O9 | 2.300765 |
| Y1 | O86 | 2.365644 |
| O2 | C41 | 1.265525 |
| C3 | C33 | 1.408327 |
| C3 | H4 | 1.075900 |
| C3 | C41 | 1.390150 |
| C5 | C56 | 1.388959 |
| C5 | H6 | 1.080942 |
| C5 | C42 | 1.384111 |
| O7 | C33 | 1.252628 |
| O8 | C60 | 1.259103 |
| O9 | C50 | 1.261744 |
| C10 | C58 | 1.381471 |
| C10 | H11 | 1.080721 |
| C10 | C56 | 1.390196 |
| O12 | C18 | 1.260785 |
| C13 | C36 | 1.383265 |
| C13 | C19 | 1.385263 |
| C13 | H14 | 1.081886 |
| O15 | C65 | 1.261162 |
| C16 | C84 | 1.383622 |
| C16 | H17 | 1.080944 |
| C16 | C57 | 1.390169 |
| C18 | C48 | 1.398420 |
| C18 | C56 | 1.491680 |
| C19 | H20 | 1.082020 |
| C19 | C76 | 1.385514 |
| C21 | C63 | 1.385471 |
| C21 | H22 | 1.081832 |
| C21 | C70 | 1.381609 |
| C23 | H24 | 1.080581 |
| C23 | C51 | 1.381667 |
| C23 | C53 | 1.390878 |
| C25 | C74 | 1.382852 |
| C25 | H26 | 1.079976 |
| C25 | C38 | 1.391248 |
| C27 | C80 | 1.385054 |
| C27 | H28 | 1.081994 |
| C27 | C46 | 1.382046 |
| C29 | C61 | 1.382947 |
| C29 | H30 | 1.081904 |
| C29 | C63 | 1.384514 |
| C31 | C58 | 1.386524 |
| C31 | H32 | 1.081887 |
| C31 | C42 | 1.385157 |
| C33 | C35 | 1.493664 |
| C34 | C60 | 1.491538 |
| C34 | C70 | 1.391481 |
| C34 | C61 | 1.391531 |
| C35 | C36 | 1.389892 |
| C35 | C72 | 1.391183 |
| C36 | H37 | 1.081101 |
| C38 | C46 | 1.391295 |
| C38 | C65 | 1.492241 |
| C39 | C53 | 1.389557 |
| C39 | H40 | 1.081274 |
| C39 | C54 | 1.384855 |
| C41 | C53 | 1.492969 |
| C42 | H43 | 1.081807 |
| C44 | C68 | 1.382255 |
| C44 | C57 | 1.390763 |
| C44 | H45 | 1.080241 |
| C46 | H47 | 1.080402 |
| C48 | C65 | 1.398429 |
| C48 | H49 | 1.075128 |
| C50 | C66 | 1.395564 |
| C50 | C57 | 1.495207 |
| C51 | H52 | 1.081832 |
| C51 | C78 | 1.386596 |
| C54 | C78 | 1.384829 |
| C54 | H55 | 1.081847 |
| C58 | H59 | 1.082069 |
| C60 | C66 | 1.401620 |
| C61 | H62 | 1.080049 |
| C63 | H64 | 1.082077 |
| C66 | H67 | 1.074702 |
| C68 | C82 | 1.385995 |
| C68 | H69 | 1.081948 |
| C70 | H71 | 1.080089 |
| C72 | H73 | 1.080531 |
| C72 | C76 | 1.382852 |
| C74 | C80 | 1.385093 |
| C74 | H75 | 1.081787 |
| C76 | H77 | 1.082064 |
| C78 | H79 | 1.081908 |
| C80 | H81 | 1.082078 |
| C82 | C84 | 1.384964 |
| C82 | H83 | 1.082017 |
| C84 | H85 | 1.081912 |
| O86 | C90 | 1.240182 |
| N87 | C90 | 1.332943 |
| N87 | C89 | 1.456344 |
| N87 | C91 | 1.451562 |
| H88 | C91 | 1.087178 |
| C89 | H96 | 1.089803 |
| C89 | H94 | 1.086210 |
| C89 | H95 | 1.087242 |
| C90 | C97 | 1.500004 |
| C91 | H92 | 1.086156 |
| C91 | H93 | 1.091354 |
| C97 | H98 | 1.084779 |
| C97 | H99 | 1.088462 |
| C97 | H100 | 1.091136 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2511.85592926 | Eh |
| Nuclear Repulsion | 8058.40425255 | Eh |
| Electronic Energy | -10570.26018180 | Eh |
| One Electron Energy | -19487.41320076 | Eh |
| Two Electron Energy | 8917.15301896 | Eh |
| Potential Energy | -4983.87927938 | Eh |
| Kinetic Energy | 2472.02335012 | Eh |
| Virial Ratio | 2.01611335 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2511.85592926 | Eh |
| Dispersion correction | -0.13757635 | Eh |
| Final Single Point Energy | -2512.27340833 | Eh |
| Nuclear Repulsion | 8058.40425255 | Eh |
Report data
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