GENERAL INFO
| Title: | MECP-5b_Confirmation |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479888 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C25H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H32 | 1.101705 |
| C1 | H31 | 1.098180 |
| C1 | H33 | 1.099327 |
| C1 | C2 | 1.503567 |
| C2 | N30 | 1.335354 |
| C2 | C3 | 1.398373 |
| C3 | H34 | 1.092252 |
| C3 | C4 | 1.390212 |
| C4 | C5 | 1.393673 |
| C4 | H35 | 1.094169 |
| C5 | C29 | 1.404610 |
| C5 | C6 | 1.514332 |
| C6 | C22 | 1.509161 |
| C6 | H53 | 1.099070 |
| C6 | C8 | 1.549533 |
| H7 | C28 | 1.092259 |
| C8 | C9 | 1.546542 |
| C8 | H52 | 1.107915 |
| C8 | C39 | 1.494962 |
| C9 | H40 | 1.099762 |
| C9 | C10 | 1.539458 |
| C9 | C21 | 1.559903 |
| C10 | H42 | 1.097873 |
| C10 | C11 | 1.538249 |
| C10 | H41 | 1.099845 |
| C11 | C20 | 1.552447 |
| C11 | C16 | 1.529863 |
| C11 | C12 | 1.527744 |
| C12 | O13 | 1.330623 |
| C12 | O15 | 1.202928 |
| O13 | C14 | 1.421260 |
| C14 | H44 | 1.099007 |
| C14 | H43 | 1.095197 |
| C14 | H45 | 1.098708 |
| C16 | O19 | 1.204115 |
| C16 | O17 | 1.332007 |
| O17 | C18 | 1.423377 |
| C18 | H47 | 1.099039 |
| C18 | H48 | 1.095118 |
| C18 | H46 | 1.098868 |
| C20 | H49 | 1.098904 |
| C20 | C29 | 1.520586 |
| C20 | C21 | 1.556698 |
| C21 | C22 | 1.501125 |
| C21 | H50 | 1.095960 |
| C22 | C23 | 1.431862 |
| C23 | C28 | 1.418005 |
| C23 | C24 | 1.417773 |
| C24 | H51 | 1.092280 |
| C24 | C25 | 1.388574 |
| C25 | C26 | 1.398290 |
| C25 | H37 | 1.093236 |
| C26 | C27 | 1.398383 |
| C26 | H38 | 1.092740 |
| C27 | C28 | 1.388480 |
| C27 | H36 | 1.093161 |
| C29 | N30 | 1.331399 |
| C39 | H55 | 1.094441 |
| C39 | H54 | 1.093993 |
Solvation input
| CPCM Dielectric | -0.01412850Eh |
Parameters: |
|
| Epsilon | 2.4000 |
| Refrac | 1.4970 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| H | 1.3200 |
| O | 1.8240 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1323.39167856 | Eh |
| Nuclear Repulsion | 3077.52282201 | Eh |
| Electronic Energy | -4400.91450058 | Eh |
| One Electron Energy | -7922.44343754 | Eh |
| Two Electron Energy | 3521.52893696 | Eh |
| Potential Energy | -2640.25068681 | Eh |
| Kinetic Energy | 1316.85900824 | Eh |
| Virial Ratio | 2.00496080 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.03038 | -0.10732 | -0.07694 |
| y | 1.85562 | -1.57558 | 0.28004 |
| z | -0.64705 | 0.59530 | -0.05175 |
| μ [Debye] | 0.74981 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1323.39167856 | Eh |
| Dispersion correction | -0.03379731 | Eh |
| Final Single Point Energy | -1323.42547587 | Eh |
| CPCM Dielectric | -0.0141285 | Eh |
| Nuclear Repulsion | 3077.52282201 | Eh |
| <S^2> | -0 | (expected value: 0) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H32 | 1.101705 |
| C1 | H31 | 1.098180 |
| C1 | H33 | 1.099327 |
| C1 | C2 | 1.503567 |
| C2 | N30 | 1.335354 |
| C2 | C3 | 1.398373 |
| C3 | H34 | 1.092252 |
| C3 | C4 | 1.390212 |
| C4 | C5 | 1.393673 |
| C4 | H35 | 1.094169 |
| C5 | C29 | 1.404610 |
| C5 | C6 | 1.514332 |
| C6 | C22 | 1.509161 |
| C6 | H53 | 1.099070 |
| C6 | C8 | 1.549533 |
| H7 | C28 | 1.092259 |
| C8 | C9 | 1.546542 |
| C8 | H52 | 1.107915 |
| C8 | C39 | 1.494962 |
| C9 | H40 | 1.099762 |
| C9 | C10 | 1.539458 |
| C9 | C21 | 1.559903 |
| C10 | H42 | 1.097873 |
| C10 | C11 | 1.538249 |
| C10 | H41 | 1.099845 |
| C11 | C20 | 1.552447 |
| C11 | C16 | 1.529863 |
| C11 | C12 | 1.527744 |
| C12 | O13 | 1.330623 |
| C12 | O15 | 1.202928 |
| O13 | C14 | 1.421260 |
| C14 | H44 | 1.099007 |
| C14 | H43 | 1.095197 |
| C14 | H45 | 1.098708 |
| C16 | O19 | 1.204115 |
| C16 | O17 | 1.332007 |
| O17 | C18 | 1.423377 |
| C18 | H47 | 1.099039 |
| C18 | H48 | 1.095118 |
| C18 | H46 | 1.098868 |
| C20 | H49 | 1.098904 |
| C20 | C29 | 1.520586 |
| C20 | C21 | 1.556698 |
| C21 | C22 | 1.501125 |
| C21 | H50 | 1.095960 |
| C22 | C23 | 1.431862 |
| C23 | C28 | 1.418005 |
| C23 | C24 | 1.417773 |
| C24 | H51 | 1.092280 |
| C24 | C25 | 1.388574 |
| C25 | C26 | 1.398290 |
| C25 | H37 | 1.093236 |
| C26 | C27 | 1.398383 |
| C26 | H38 | 1.092740 |
| C27 | C28 | 1.388480 |
| C27 | H36 | 1.093161 |
| C29 | N30 | 1.331399 |
| C39 | H55 | 1.094441 |
| C39 | H54 | 1.093993 |
Solvation input
| CPCM Dielectric | -0.01388551Eh |
Parameters: |
|
| Epsilon | 2.4000 |
| Refrac | 1.4970 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| H | 1.3200 |
| O | 1.8240 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1323.39085517 | Eh |
| Nuclear Repulsion | 3077.52282201 | Eh |
| Electronic Energy | -4400.91367719 | Eh |
| One Electron Energy | -7922.47204883 | Eh |
| Two Electron Energy | 3521.55837165 | Eh |
| Potential Energy | -2640.46892522 | Eh |
| Kinetic Energy | 1317.07807005 | Eh |
| Virial Ratio | 2.00479302 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.03038 | 0.05121 | 0.08159 |
| y | 1.85562 | -1.55183 | 0.30379 |
| z | -0.64705 | 0.17269 | -0.47436 |
| μ [Debye] | 1.44673 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1323.39085517 | Eh |
| Dispersion correction | -0.03379731 | Eh |
| Final Single Point Energy | -1323.42465248 | Eh |
| CPCM Dielectric | -0.01388551 | Eh |
| Nuclear Repulsion | 3077.52282201 | Eh |
| <S^2> | 2.053 | (expected value: 2) |
Report data
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