GENERAL INFO
| Title: | MECP-4b_Confirmation_Sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479950 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C25H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H32 | 1.089511 |
| C1 | H33 | 1.090889 |
| C1 | H31 | 1.087919 |
| C1 | C2 | 1.497978 |
| C2 | N30 | 1.334594 |
| C2 | C3 | 1.403077 |
| C3 | C4 | 1.367956 |
| C3 | H34 | 1.081335 |
| C4 | C5 | 1.416226 |
| C4 | H35 | 1.082666 |
| C5 | C29 | 1.427608 |
| C5 | C6 | 1.383335 |
| C6 | C22 | 1.507947 |
| C6 | H36 | 1.081378 |
| C7 | H38 | 1.081950 |
| C7 | H37 | 1.083036 |
| C7 | C8 | 1.324393 |
| C8 | C9 | 1.498599 |
| C8 | H39 | 1.086239 |
| C9 | H40 | 1.094661 |
| C9 | C10 | 1.524462 |
| C9 | C21 | 1.570628 |
| C10 | H41 | 1.090273 |
| C10 | H42 | 1.087732 |
| C10 | C11 | 1.532706 |
| C11 | C20 | 1.559572 |
| C11 | C16 | 1.531325 |
| C11 | C12 | 1.522761 |
| C12 | O15 | 1.201513 |
| C12 | O13 | 1.328874 |
| O13 | C14 | 1.427502 |
| C14 | H44 | 1.087509 |
| C14 | H45 | 1.088357 |
| C14 | H43 | 1.084589 |
| C16 | O19 | 1.201842 |
| C16 | O17 | 1.330632 |
| O17 | C18 | 1.429349 |
| C18 | H47 | 1.088139 |
| C18 | H48 | 1.084754 |
| C18 | H46 | 1.088002 |
| C20 | H49 | 1.087580 |
| C20 | C29 | 1.520263 |
| C20 | C21 | 1.558425 |
| C21 | H50 | 1.084502 |
| C21 | C22 | 1.488820 |
| C22 | C23 | 1.397533 |
| C23 | C28 | 1.426015 |
| C23 | C24 | 1.426398 |
| C24 | H51 | 1.081247 |
| C24 | C25 | 1.377351 |
| C25 | C26 | 1.393206 |
| C25 | H52 | 1.082528 |
| C26 | C27 | 1.395926 |
| C26 | H53 | 1.081508 |
| C27 | C28 | 1.375172 |
| C27 | H54 | 1.082510 |
| C28 | H55 | 1.080788 |
| C29 | N30 | 1.323430 |
Solvation input
| CPCM Dielectric | -0.01412448732254Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| O | 1.8240 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1323.47524977854982 | Eh |
| Nuclear Repulsion | 3033.87317931302596 | Eh |
| Electronic Energy | -4357.33430851302091 | Eh |
| One Electron Energy | -7834.88939019063855 | Eh |
| Two Electron Energy | 3477.55508167761764 | Eh |
| Potential Energy | -2641.07789193748749 | Eh |
| Kinetic Energy | 1317.60264215893767 | Eh |
| Virial Ratio | 2.00445703995401 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.902551373 | -1.793255609 | 0.109295764 |
| y | 1.149015837 | -1.285492854 | -0.136477017 |
| z | -2.844984844 | 2.519345113 | -0.325639732 |
| μ [Debye] | 0.939478164 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1323.47524978 | Eh |
| Dispersion correction | -0.03377518 | Eh |
| Final Single Point Energy | -1323.50902496 | Eh |
| CPCM Dielectric | -0.01412449 | Eh |
| Nuclear Repulsion | 3033.87317931 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H32 | 1.089511 |
| C1 | H33 | 1.090889 |
| C1 | H31 | 1.087919 |
| C1 | C2 | 1.497978 |
| C2 | N30 | 1.334594 |
| C2 | C3 | 1.403077 |
| C3 | C4 | 1.367956 |
| C3 | H34 | 1.081335 |
| C4 | C5 | 1.416226 |
| C4 | H35 | 1.082666 |
| C5 | C29 | 1.427608 |
| C5 | C6 | 1.383335 |
| C6 | C22 | 1.507947 |
| C6 | H36 | 1.081378 |
| C7 | H38 | 1.081950 |
| C7 | H37 | 1.083036 |
| C7 | C8 | 1.324393 |
| C8 | C9 | 1.498599 |
| C8 | H39 | 1.086239 |
| C9 | H40 | 1.094661 |
| C9 | C10 | 1.524462 |
| C9 | C21 | 1.570628 |
| C10 | H41 | 1.090273 |
| C10 | H42 | 1.087732 |
| C10 | C11 | 1.532706 |
| C11 | C20 | 1.559572 |
| C11 | C16 | 1.531325 |
| C11 | C12 | 1.522761 |
| C12 | O15 | 1.201513 |
| C12 | O13 | 1.328874 |
| O13 | C14 | 1.427502 |
| C14 | H44 | 1.087509 |
| C14 | H45 | 1.088357 |
| C14 | H43 | 1.084589 |
| C16 | O19 | 1.201842 |
| C16 | O17 | 1.330632 |
| O17 | C18 | 1.429349 |
| C18 | H47 | 1.088139 |
| C18 | H48 | 1.084754 |
| C18 | H46 | 1.088002 |
| C20 | H49 | 1.087580 |
| C20 | C29 | 1.520263 |
| C20 | C21 | 1.558425 |
| C21 | H50 | 1.084502 |
| C21 | C22 | 1.488820 |
| C22 | C23 | 1.397533 |
| C23 | C28 | 1.426015 |
| C23 | C24 | 1.426398 |
| C24 | H51 | 1.081247 |
| C24 | C25 | 1.377351 |
| C25 | C26 | 1.393206 |
| C25 | H52 | 1.082528 |
| C26 | C27 | 1.395926 |
| C26 | H53 | 1.081508 |
| C27 | C28 | 1.375172 |
| C27 | H54 | 1.082510 |
| C28 | H55 | 1.080788 |
| C29 | N30 | 1.323430 |
Solvation input
| CPCM Dielectric | -0.01401069298760Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| O | 1.8240 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1323.47357259397154 | Eh |
| Nuclear Repulsion | 3033.87317931302596 | Eh |
| Electronic Energy | -4357.33274496910781 | Eh |
| One Electron Energy | -7834.85087523957191 | Eh |
| Two Electron Energy | 3477.51813027046410 | Eh |
| Potential Energy | -2641.21133738166372 | Eh |
| Kinetic Energy | 1317.73776478769241 | Eh |
| Virial Ratio | 2.00435276878264 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.902551373 | -1.589276482 | 0.313274891 |
| y | 1.149015837 | -0.904794222 | 0.244221615 |
| z | -2.844984844 | 2.483274051 | -0.361710793 |
| μ [Debye] | 1.365539554 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1323.47357259 | Eh |
| Dispersion correction | -0.03377518 | Eh |
| Final Single Point Energy | -1323.50734778 | Eh |
| CPCM Dielectric | -0.01401069 | Eh |
| Nuclear Repulsion | 3033.87317931 | Eh |
| <S^2> | 2.104 | (expected value: 2) |
Report data
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