GENERAL INFO
| Title: | S4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/237119 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Katzenburg, Felix |
| Formula: | C24H22N2O5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | UKS ( D3 ) |
| Calculation type: | Single point |
| Method: | UKS ( D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.196277 |
| C2 | C18 | 1.541552 |
| C2 | O3 | 1.347959 |
| O3 | N4 | 1.391794 |
| N4 | C5 | 1.282734 |
| C5 | C12 | 1.488526 |
| C5 | C6 | 1.485866 |
| C6 | C11 | 1.401664 |
| C6 | C7 | 1.399083 |
| C7 | C8 | 1.392332 |
| C7 | H32 | 1.090725 |
| C8 | C9 | 1.392596 |
| C8 | H33 | 1.091889 |
| C9 | C10 | 1.395374 |
| C9 | H34 | 1.092110 |
| C10 | C11 | 1.389427 |
| C10 | H35 | 1.092007 |
| C11 | H36 | 1.090470 |
| C12 | C13 | 1.399651 |
| C12 | C17 | 1.399035 |
| C13 | C14 | 1.390569 |
| C13 | H37 | 1.090250 |
| C14 | C15 | 1.394538 |
| C14 | H38 | 1.091893 |
| C15 | C16 | 1.392766 |
| C15 | H39 | 1.092189 |
| C16 | C17 | 1.391749 |
| C16 | H40 | 1.091829 |
| C17 | H41 | 1.090102 |
| C18 | C19 | 1.519186 |
| C18 | C20 | 1.514495 |
| C18 | O21 | 1.453442 |
| C19 | H42 | 1.099216 |
| C19 | H44 | 1.099105 |
| C19 | H43 | 1.096289 |
| C20 | H46 | 1.097994 |
| C20 | H45 | 1.097857 |
| C20 | H47 | 1.097016 |
| O21 | N22 | 1.362610 |
| N22 | C23 | 1.356298 |
| N22 | H48 | 1.016682 |
| C23 | O24 | 1.349023 |
| C23 | O31 | 1.205784 |
| O24 | C25 | 1.381980 |
| C25 | C30 | 1.393335 |
| C25 | C26 | 1.392861 |
| C26 | C27 | 1.390634 |
| C26 | H49 | 1.091197 |
| C27 | C28 | 1.394814 |
| C27 | H50 | 1.092022 |
| C28 | C29 | 1.392189 |
| C28 | H51 | 1.091699 |
| C29 | C30 | 1.394105 |
| C29 | H52 | 1.092037 |
| C30 | H53 | 1.085545 |
Solvation input
| CPCM Dielectric | -0.03561490Eh |
Parameters: |
|
| Epsilon | 20.7000 |
| Refrac | 1.3590 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1411.62471903 | Eh |
| Nuclear Repulsion | 2944.91606634 | Eh |
| Electronic Energy | -4356.54078537 | Eh |
| One Electron Energy | -7778.03981358 | Eh |
| Two Electron Energy | 3421.49902820 | Eh |
| Potential Energy | -2808.96045821 | Eh |
| Kinetic Energy | 1397.33573918 | Eh |
| Virial Ratio | 2.01022587 | |
| Dispersion correction | -0.067299104 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.62106 | -3.45425 | 0.16680 |
| y | 6.54368 | -3.51347 | 3.03022 |
| z | 5.06640 | -3.28881 | 1.77759 |
| μ [Debye] | 8.93971 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1411.62471903 | Eh |
| CPCM Dielectric | -0.0356149 | Eh |
| Nuclear Repulsion | 2944.91606634 | Eh |
| Zero point vibrational energy | 0.42206799 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Dispersion correction | -0.067299104 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.196277 |
| C2 | C18 | 1.541552 |
| C2 | O3 | 1.347959 |
| O3 | N4 | 1.391794 |
| N4 | C5 | 1.282734 |
| C5 | C12 | 1.488526 |
| C5 | C6 | 1.485866 |
| C6 | C11 | 1.401664 |
| C6 | C7 | 1.399083 |
| C7 | C8 | 1.392332 |
| C7 | H32 | 1.090725 |
| C8 | C9 | 1.392596 |
| C8 | H33 | 1.091889 |
| C9 | C10 | 1.395374 |
| C9 | H34 | 1.092110 |
| C10 | C11 | 1.389427 |
| C10 | H35 | 1.092007 |
| C11 | H36 | 1.090470 |
| C12 | C13 | 1.399651 |
| C12 | C17 | 1.399035 |
| C13 | C14 | 1.390569 |
| C13 | H37 | 1.090250 |
| C14 | C15 | 1.394538 |
| C14 | H38 | 1.091893 |
| C15 | C16 | 1.392766 |
| C15 | H39 | 1.092189 |
| C16 | C17 | 1.391749 |
| C16 | H40 | 1.091829 |
| C17 | H41 | 1.090102 |
| C18 | C19 | 1.519186 |
| C18 | C20 | 1.514495 |
| C18 | O21 | 1.453442 |
| C19 | H42 | 1.099216 |
| C19 | H44 | 1.099105 |
| C19 | H43 | 1.096289 |
| C20 | H46 | 1.097994 |
| C20 | H45 | 1.097857 |
| C20 | H47 | 1.097016 |
| O21 | N22 | 1.362610 |
| N22 | C23 | 1.356298 |
| N22 | H48 | 1.016682 |
| C23 | O24 | 1.349023 |
| C23 | O31 | 1.205784 |
| O24 | C25 | 1.381980 |
| C25 | C30 | 1.393335 |
| C25 | C26 | 1.392861 |
| C26 | C27 | 1.390634 |
| C26 | H49 | 1.091197 |
| C27 | C28 | 1.394814 |
| C27 | H50 | 1.092022 |
| C28 | C29 | 1.392189 |
| C28 | H51 | 1.091699 |
| C29 | C30 | 1.394105 |
| C29 | H52 | 1.092037 |
| C30 | H53 | 1.085545 |
Solvation input
| CPCM Dielectric | -0.03591879Eh |
Parameters: |
|
| Epsilon | 20.7000 |
| Refrac | 1.3590 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1413.21997853 | Eh |
| Nuclear Repulsion | 3199.35152487 | Eh |
| Electronic Energy | -4612.57150340 | Eh |
| One Electron Energy | -8289.56004641 | Eh |
| Two Electron Energy | 3676.98854301 | Eh |
| Potential Energy | -2819.99370566 | Eh |
| Kinetic Energy | 1406.77372713 | Eh |
| Virial Ratio | 2.00458229 | |
| Dispersion correction | -0.067299104 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.62106 | -3.43020 | 0.19086 |
| y | 6.54368 | -3.26532 | 3.27837 |
| z | 5.06640 | -3.22140 | 1.84499 |
| μ [Debye] | 9.57422 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1413.21997853 | Eh |
| CPCM Dielectric | -0.03591879 | Eh |
| Nuclear Repulsion | 3199.35152487 | Eh |
| <S^2> | -0 | (expected value: 0) |
| Dispersion correction | -0.067299104 | Eh |
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