GENERAL INFO
| Title: | S10_trip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/237106 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Katzenburg, Felix |
| Formula: | C18H15Cl3N2O5 |
| 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 | 1.188369 |
| C2 | C18 | 1.503683 |
| C2 | O3 | 1.374158 |
| O3 | N4 | 1.371151 |
| N4 | C5 | 1.407370 |
| C5 | C6 | 1.451366 |
| C5 | C12 | 1.448053 |
| C6 | C7 | 1.413339 |
| C6 | C11 | 1.411691 |
| C7 | C8 | 1.387466 |
| C7 | H29 | 1.090970 |
| C8 | C9 | 1.395928 |
| C8 | H30 | 1.092157 |
| C9 | C10 | 1.395375 |
| C9 | H31 | 1.091944 |
| C10 | C11 | 1.388823 |
| C10 | H32 | 1.092194 |
| C11 | H33 | 1.089646 |
| C12 | C17 | 1.414218 |
| C12 | C13 | 1.413144 |
| C13 | C14 | 1.388016 |
| C13 | H34 | 1.089446 |
| C14 | C15 | 1.395735 |
| C14 | H35 | 1.092201 |
| C15 | C16 | 1.395845 |
| C15 | H36 | 1.091884 |
| C16 | C17 | 1.387579 |
| C16 | H37 | 1.092144 |
| C17 | H38 | 1.090142 |
| C18 | O19 | 1.409393 |
| C18 | H40 | 1.103306 |
| C18 | H39 | 1.102859 |
| O19 | N20 | 1.369155 |
| N20 | C21 | 1.364158 |
| N20 | H41 | 1.018418 |
| C21 | O22 | 1.349329 |
| C21 | O28 | 1.203593 |
| O22 | C23 | 1.406858 |
| C23 | C24 | 1.527676 |
| C23 | H42 | 1.097935 |
| C23 | H43 | 1.097376 |
| C24 | Cl27 | 1.780352 |
| C24 | Cl26 | 1.780052 |
| C24 | Cl25 | 1.777531 |
Solvation input
| CPCM Dielectric | -0.02933829Eh |
Parameters: |
|
| Epsilon | 20.7000 |
| Refrac | 1.3590 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| N | 1.8600 |
| Cl | 2.1000 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2559.13937308 | Eh |
| Nuclear Repulsion | 2813.10025175 | Eh |
| Electronic Energy | -5372.23962483 | Eh |
| One Electron Energy | -9109.66191505 | Eh |
| Two Electron Energy | 3737.42229022 | Eh |
| Potential Energy | -5104.97160220 | Eh |
| Kinetic Energy | 2545.83222912 | Eh |
| Virial Ratio | 2.00522703 | |
| Dispersion correction | -0.047048814 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.31287 | 8.06506 | -0.24781 |
| y | 49.11982 | -50.44521 | -1.32539 |
| z | 50.34605 | -47.99532 | 2.35072 |
| μ [Debye] | 6.88821 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2559.13937308 | Eh |
| CPCM Dielectric | -0.02933829 | Eh |
| Nuclear Repulsion | 2813.10025175 | Eh |
| Zero point vibrational energy | 0.3103616 | Eh |
| <S^2> | 2.057 | (expected value: 2) |
| Dispersion correction | -0.047048814 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.188369 |
| C2 | C18 | 1.503683 |
| C2 | O3 | 1.374158 |
| O3 | N4 | 1.371151 |
| N4 | C5 | 1.407370 |
| C5 | C6 | 1.451366 |
| C5 | C12 | 1.448053 |
| C6 | C7 | 1.413339 |
| C6 | C11 | 1.411691 |
| C7 | C8 | 1.387466 |
| C7 | H29 | 1.090970 |
| C8 | C9 | 1.395928 |
| C8 | H30 | 1.092157 |
| C9 | C10 | 1.395375 |
| C9 | H31 | 1.091944 |
| C10 | C11 | 1.388823 |
| C10 | H32 | 1.092194 |
| C11 | H33 | 1.089646 |
| C12 | C17 | 1.414218 |
| C12 | C13 | 1.413144 |
| C13 | C14 | 1.388016 |
| C13 | H34 | 1.089446 |
| C14 | C15 | 1.395735 |
| C14 | H35 | 1.092201 |
| C15 | C16 | 1.395845 |
| C15 | H36 | 1.091884 |
| C16 | C17 | 1.387579 |
| C16 | H37 | 1.092144 |
| C17 | H38 | 1.090142 |
| C18 | O19 | 1.409393 |
| C18 | H40 | 1.103306 |
| C18 | H39 | 1.102859 |
| O19 | N20 | 1.369155 |
| N20 | C21 | 1.364158 |
| N20 | H41 | 1.018418 |
| C21 | O22 | 1.349329 |
| C21 | O28 | 1.203593 |
| O22 | C23 | 1.406858 |
| C23 | C24 | 1.527676 |
| C23 | H42 | 1.097935 |
| C23 | H43 | 1.097376 |
| C24 | Cl27 | 1.780352 |
| C24 | Cl26 | 1.780052 |
| C24 | Cl25 | 1.777531 |
Solvation input
| CPCM Dielectric | -0.03354577Eh |
Parameters: |
|
| Epsilon | 20.7000 |
| Refrac | 1.3590 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| N | 1.8600 |
| Cl | 2.1000 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2561.00908686 | Eh |
| Nuclear Repulsion | 2825.35419612 | Eh |
| Electronic Energy | -5386.36328297 | Eh |
| One Electron Energy | -9136.67939808 | Eh |
| Two Electron Energy | 3750.31611510 | Eh |
| Potential Energy | -5114.84040790 | Eh |
| Kinetic Energy | 2553.83132104 | Eh |
| Virial Ratio | 2.00281059 | |
| Dispersion correction | -0.047048814 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.31287 | 8.06061 | -0.25226 |
| y | 49.11982 | -50.49147 | -1.37165 |
| z | 50.34605 | -47.74244 | 2.60360 |
| μ [Debye] | 7.50747 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2561.00908686 | Eh |
| CPCM Dielectric | -0.03354577 | Eh |
| Nuclear Repulsion | 2825.35419612 | Eh |
| <S^2> | 2.056 | (expected value: 2) |
| Dispersion correction | -0.047048814 | Eh |
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