GENERAL INFO
| Title: | S5_trip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/237116 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Katzenburg, Felix |
| Formula: | C25H24N2O5 |
| 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 | 1.191191 |
| C2 | C18 | 1.538954 |
| C2 | O3 | 1.374591 |
| O3 | N4 | 1.368793 |
| N4 | C5 | 1.409039 |
| C5 | C12 | 1.452296 |
| C5 | C6 | 1.445709 |
| C6 | C11 | 1.415912 |
| C6 | C7 | 1.413518 |
| C7 | C8 | 1.387968 |
| C7 | H33 | 1.087745 |
| C8 | C9 | 1.395807 |
| C8 | H34 | 1.092281 |
| C9 | C10 | 1.396369 |
| C9 | H35 | 1.091854 |
| C10 | C11 | 1.386913 |
| C10 | H36 | 1.092159 |
| C11 | H37 | 1.090790 |
| C12 | C13 | 1.412705 |
| C12 | C17 | 1.412071 |
| C13 | C14 | 1.387422 |
| C13 | H38 | 1.089748 |
| C14 | C15 | 1.395579 |
| C14 | H39 | 1.092360 |
| C15 | C16 | 1.394919 |
| C15 | H40 | 1.091979 |
| C16 | C17 | 1.388986 |
| C16 | H41 | 1.092178 |
| C17 | H42 | 1.089165 |
| C18 | C19 | 1.518862 |
| C18 | C20 | 1.516600 |
| C18 | O21 | 1.445761 |
| C19 | H43 | 1.099253 |
| C19 | H45 | 1.098953 |
| C19 | H44 | 1.095692 |
| C20 | H46 | 1.097824 |
| C20 | H47 | 1.097799 |
| C20 | H48 | 1.097000 |
| O21 | N22 | 1.367124 |
| N22 | C23 | 1.363476 |
| N22 | H49 | 1.017690 |
| C23 | O24 | 1.337448 |
| C23 | O32 | 1.208359 |
| O24 | C25 | 1.423083 |
| C25 | C26 | 1.508568 |
| C25 | H51 | 1.099004 |
| C25 | H50 | 1.098796 |
| C26 | C27 | 1.397877 |
| C26 | C31 | 1.394632 |
| C27 | C28 | 1.390511 |
| C27 | H52 | 1.092997 |
| C28 | C29 | 1.395458 |
| C28 | H53 | 1.092216 |
| C29 | C30 | 1.391318 |
| C29 | H54 | 1.092091 |
| C30 | C31 | 1.394664 |
| C30 | H55 | 1.091925 |
| C31 | H56 | 1.090341 |
Solvation input
| CPCM Dielectric | -0.03192995Eh |
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 | -1450.78009265 | Eh |
| Nuclear Repulsion | 3381.83793460 | Eh |
| Electronic Energy | -4832.61802725 | Eh |
| One Electron Energy | -8704.92839062 | Eh |
| Two Electron Energy | 3872.31036337 | Eh |
| Potential Energy | -2887.75724179 | Eh |
| Kinetic Energy | 1436.97714914 | Eh |
| Virial Ratio | 2.00960554 | |
| Dispersion correction | -0.070693558 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.78596 | -5.73447 | 1.05148 |
| y | 2.77309 | -1.19668 | 1.57641 |
| z | 7.57940 | -5.44220 | 2.13720 |
| μ [Debye] | 7.26008 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1450.78009265 | Eh |
| CPCM Dielectric | -0.03192995 | Eh |
| Nuclear Repulsion | 3381.8379346 | Eh |
| Zero point vibrational energy | 0.44892851 | Eh |
| <S^2> | 2.059 | (expected value: 2) |
| Dispersion correction | -0.070693558 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.191191 |
| C2 | C18 | 1.538954 |
| C2 | O3 | 1.374591 |
| O3 | N4 | 1.368793 |
| N4 | C5 | 1.409039 |
| C5 | C12 | 1.452296 |
| C5 | C6 | 1.445709 |
| C6 | C11 | 1.415912 |
| C6 | C7 | 1.413518 |
| C7 | C8 | 1.387968 |
| C7 | H33 | 1.087745 |
| C8 | C9 | 1.395807 |
| C8 | H34 | 1.092281 |
| C9 | C10 | 1.396369 |
| C9 | H35 | 1.091854 |
| C10 | C11 | 1.386913 |
| C10 | H36 | 1.092159 |
| C11 | H37 | 1.090790 |
| C12 | C13 | 1.412705 |
| C12 | C17 | 1.412071 |
| C13 | C14 | 1.387422 |
| C13 | H38 | 1.089748 |
| C14 | C15 | 1.395579 |
| C14 | H39 | 1.092360 |
| C15 | C16 | 1.394919 |
| C15 | H40 | 1.091979 |
| C16 | C17 | 1.388986 |
| C16 | H41 | 1.092178 |
| C17 | H42 | 1.089165 |
| C18 | C19 | 1.518862 |
| C18 | C20 | 1.516600 |
| C18 | O21 | 1.445761 |
| C19 | H43 | 1.099253 |
| C19 | H45 | 1.098953 |
| C19 | H44 | 1.095692 |
| C20 | H46 | 1.097824 |
| C20 | H47 | 1.097799 |
| C20 | H48 | 1.097000 |
| O21 | N22 | 1.367124 |
| N22 | C23 | 1.363476 |
| N22 | H49 | 1.017690 |
| C23 | O24 | 1.337448 |
| C23 | O32 | 1.208359 |
| O24 | C25 | 1.423083 |
| C25 | C26 | 1.508568 |
| C25 | H51 | 1.099004 |
| C25 | H50 | 1.098796 |
| C26 | C27 | 1.397877 |
| C26 | C31 | 1.394632 |
| C27 | C28 | 1.390511 |
| C27 | H52 | 1.092997 |
| C28 | C29 | 1.395458 |
| C28 | H53 | 1.092216 |
| C29 | C30 | 1.391318 |
| C29 | H54 | 1.092091 |
| C30 | C31 | 1.394664 |
| C30 | H55 | 1.091925 |
| C31 | H56 | 1.090341 |
Solvation input
| CPCM Dielectric | -0.03372405Eh |
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 | -1452.44706849 | Eh |
| Nuclear Repulsion | 3369.48916819 | Eh |
| Electronic Energy | -4821.93623667 | Eh |
| One Electron Energy | -8681.96327698 | Eh |
| Two Electron Energy | 3860.02704031 | Eh |
| Potential Energy | -2898.25787086 | Eh |
| Kinetic Energy | 1445.81080238 | Eh |
| Virial Ratio | 2.00459000 | |
| Dispersion correction | -0.070693558 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.78596 | -5.61723 | 1.16873 |
| y | 2.77309 | -1.10308 | 1.67001 |
| z | 7.57940 | -5.28175 | 2.29765 |
| μ [Debye] | 7.80711 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1452.44706849 | Eh |
| CPCM Dielectric | -0.03372405 | Eh |
| Nuclear Repulsion | 3369.48916819 | Eh |
| <S^2> | 2.058 | (expected value: 2) |
| Dispersion correction | -0.070693558 | Eh |
Report data
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