GENERAL INFO
| Title: | S3_trip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/237120 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Katzenburg, Felix |
| Formula: | C24H22N2O4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | UKS ( D3 ) |
| Calculation type: | Single point |
| Method: | UKS ( D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.191235 |
| C2 | C18 | 1.539713 |
| C2 | O3 | 1.372699 |
| O3 | N4 | 1.369042 |
| N4 | C5 | 1.412460 |
| C5 | C12 | 1.449671 |
| C5 | C6 | 1.445997 |
| C6 | C7 | 1.413909 |
| C6 | C11 | 1.413779 |
| C7 | C8 | 1.386492 |
| C7 | H31 | 1.089277 |
| C8 | C9 | 1.395702 |
| C8 | H32 | 1.092202 |
| C9 | C10 | 1.395825 |
| C9 | H33 | 1.091912 |
| C10 | C11 | 1.388075 |
| C10 | H34 | 1.092200 |
| C11 | H35 | 1.088960 |
| C12 | C13 | 1.414196 |
| C12 | C17 | 1.412325 |
| C13 | C14 | 1.387330 |
| C13 | H36 | 1.091037 |
| C14 | C15 | 1.396076 |
| C14 | H37 | 1.092154 |
| C15 | C16 | 1.395286 |
| C15 | H38 | 1.091928 |
| C16 | C17 | 1.388632 |
| C16 | H39 | 1.092221 |
| C17 | H40 | 1.088587 |
| C18 | C19 | 1.521437 |
| C18 | C20 | 1.514942 |
| C18 | O21 | 1.447627 |
| C19 | H41 | 1.099266 |
| C19 | H43 | 1.098909 |
| C19 | H42 | 1.096981 |
| C20 | H45 | 1.097778 |
| C20 | H44 | 1.097573 |
| C20 | H46 | 1.097300 |
| O21 | N22 | 1.363605 |
| N22 | C23 | 1.357382 |
| N22 | H47 | 1.015729 |
| C23 | C24 | 1.493813 |
| C23 | O30 | 1.220958 |
| C24 | C29 | 1.397835 |
| C24 | C25 | 1.396642 |
| C25 | C26 | 1.389663 |
| C25 | H48 | 1.090825 |
| C26 | C27 | 1.395013 |
| C26 | H49 | 1.091851 |
| C27 | C28 | 1.393119 |
| C27 | H50 | 1.092205 |
| C28 | C29 | 1.392320 |
| C28 | H51 | 1.091713 |
| C29 | H52 | 1.091172 |
Solvation input
| CPCM Dielectric | -0.03765469Eh |
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 | -1336.36429369 | Eh |
| Nuclear Repulsion | 2755.76736195 | Eh |
| Electronic Energy | -4092.13165564 | Eh |
| One Electron Energy | -7297.07504500 | Eh |
| Two Electron Energy | 3204.94338936 | Eh |
| Potential Energy | -2659.93740965 | Eh |
| Kinetic Energy | 1323.57311596 | Eh |
| Virial Ratio | 2.00966413 | |
| Dispersion correction | -0.066995426 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.56593 | -6.14315 | 2.42279 |
| y | -3.58999 | 1.76407 | -1.82592 |
| z | 4.97816 | -3.07867 | 1.89949 |
| μ [Debye] | 9.09805 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1336.36429369 | Eh |
| CPCM Dielectric | -0.03765469 | Eh |
| Nuclear Repulsion | 2755.76736195 | Eh |
| Zero point vibrational energy | 0.41489662 | Eh |
| <S^2> | 2.06 | (expected value: 2) |
| Dispersion correction | -0.066995426 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.191235 |
| C2 | C18 | 1.539713 |
| C2 | O3 | 1.372699 |
| O3 | N4 | 1.369042 |
| N4 | C5 | 1.412460 |
| C5 | C12 | 1.449671 |
| C5 | C6 | 1.445997 |
| C6 | C7 | 1.413909 |
| C6 | C11 | 1.413779 |
| C7 | C8 | 1.386492 |
| C7 | H31 | 1.089277 |
| C8 | C9 | 1.395702 |
| C8 | H32 | 1.092202 |
| C9 | C10 | 1.395825 |
| C9 | H33 | 1.091912 |
| C10 | C11 | 1.388075 |
| C10 | H34 | 1.092200 |
| C11 | H35 | 1.088960 |
| C12 | C13 | 1.414196 |
| C12 | C17 | 1.412325 |
| C13 | C14 | 1.387330 |
| C13 | H36 | 1.091037 |
| C14 | C15 | 1.396076 |
| C14 | H37 | 1.092154 |
| C15 | C16 | 1.395286 |
| C15 | H38 | 1.091928 |
| C16 | C17 | 1.388632 |
| C16 | H39 | 1.092221 |
| C17 | H40 | 1.088587 |
| C18 | C19 | 1.521437 |
| C18 | C20 | 1.514942 |
| C18 | O21 | 1.447627 |
| C19 | H41 | 1.099266 |
| C19 | H43 | 1.098909 |
| C19 | H42 | 1.096981 |
| C20 | H45 | 1.097778 |
| C20 | H44 | 1.097573 |
| C20 | H46 | 1.097300 |
| O21 | N22 | 1.363605 |
| N22 | C23 | 1.357382 |
| N22 | H47 | 1.015729 |
| C23 | C24 | 1.493813 |
| C23 | O30 | 1.220958 |
| C24 | C29 | 1.397835 |
| C24 | C25 | 1.396642 |
| C25 | C26 | 1.389663 |
| C25 | H48 | 1.090825 |
| C26 | C27 | 1.395013 |
| C26 | H49 | 1.091851 |
| C27 | C28 | 1.393119 |
| C27 | H50 | 1.092205 |
| C28 | C29 | 1.392320 |
| C28 | H51 | 1.091713 |
| C29 | H52 | 1.091172 |
Solvation input
| CPCM Dielectric | -0.03571372Eh |
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 | -1337.90286430 | Eh |
| Nuclear Repulsion | 3009.00355545 | Eh |
| Electronic Energy | -4346.90641974 | Eh |
| One Electron Energy | -7805.72589306 | Eh |
| Two Electron Energy | 3458.81947331 | Eh |
| Potential Energy | -2669.63261361 | Eh |
| Kinetic Energy | 1331.72974931 | Eh |
| Virial Ratio | 2.00463541 | |
| Dispersion correction | -0.066995426 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.56593 | -5.97634 | 2.58959 |
| y | -3.58999 | 1.58381 | -2.00618 |
| z | 4.97816 | -2.95347 | 2.02469 |
| μ [Debye] | 9.78843 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1337.9028643 | Eh |
| CPCM Dielectric | -0.03571372 | Eh |
| Nuclear Repulsion | 3009.00355545 | Eh |
| <S^2> | 2.058 | (expected value: 2) |
| Dispersion correction | -0.066995426 | Eh |
Report data
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