GENERAL INFO
| Title: | S9_trip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/237108 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Katzenburg, Felix |
| Formula: | C19H17Cl3N2O5 |
| 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 | 1.190773 |
| C2 | C18 | 1.517852 |
| C2 | O3 | 1.370916 |
| O3 | N4 | 1.372390 |
| N4 | C5 | 1.406591 |
| C5 | C6 | 1.450766 |
| C5 | C12 | 1.448763 |
| C6 | C7 | 1.413708 |
| C6 | C11 | 1.411941 |
| C7 | C8 | 1.387434 |
| C7 | H30 | 1.090961 |
| C8 | C9 | 1.396009 |
| C8 | H31 | 1.092199 |
| C9 | C10 | 1.395375 |
| C9 | H32 | 1.091932 |
| C10 | C11 | 1.388582 |
| C10 | H33 | 1.092174 |
| C11 | H34 | 1.089505 |
| C12 | C13 | 1.414213 |
| C12 | C17 | 1.412912 |
| C13 | C14 | 1.387924 |
| C13 | H35 | 1.090293 |
| C14 | C15 | 1.395750 |
| C14 | H36 | 1.092107 |
| C15 | C16 | 1.395679 |
| C15 | H37 | 1.091907 |
| C16 | C17 | 1.387989 |
| C16 | H38 | 1.092203 |
| C17 | H39 | 1.089293 |
| C18 | C19 | 1.516895 |
| C18 | O20 | 1.415523 |
| C18 | H40 | 1.102889 |
| C19 | H44 | 1.099067 |
| C19 | H45 | 1.097778 |
| C19 | H46 | 1.097243 |
| O20 | N21 | 1.369062 |
| N21 | C22 | 1.361419 |
| N21 | H41 | 1.017874 |
| C22 | O23 | 1.350731 |
| C22 | O29 | 1.203799 |
| O23 | C24 | 1.406183 |
| C24 | C25 | 1.527226 |
| C24 | H42 | 1.097829 |
| C24 | H43 | 1.097268 |
| C25 | Cl27 | 1.780924 |
| C25 | Cl28 | 1.779908 |
| C25 | Cl26 | 1.777403 |
Solvation input
| CPCM Dielectric | -0.02461589Eh |
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 | -2598.41019636 | Eh |
| Nuclear Repulsion | 3051.32828506 | Eh |
| Electronic Energy | -5649.73848142 | Eh |
| One Electron Energy | -9638.16723814 | Eh |
| Two Electron Energy | 3988.42875672 | Eh |
| Potential Energy | -5182.98223074 | Eh |
| Kinetic Energy | 2584.57203437 | Eh |
| Virial Ratio | 2.00535414 | |
| Dispersion correction | -0.050867900 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.04189 | 18.47408 | 0.43218 |
| y | -58.86650 | 57.10778 | -1.75872 |
| z | -35.12110 | 34.76383 | -0.35726 |
| μ [Debye] | 4.69201 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2598.41019636 | Eh |
| CPCM Dielectric | -0.02461589 | Eh |
| Nuclear Repulsion | 3051.32828506 | Eh |
| Zero point vibrational energy | 0.33854828 | Eh |
| <S^2> | 2.057 | (expected value: 2) |
| Dispersion correction | -0.050867900 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.190773 |
| C2 | C18 | 1.517852 |
| C2 | O3 | 1.370916 |
| O3 | N4 | 1.372390 |
| N4 | C5 | 1.406591 |
| C5 | C6 | 1.450766 |
| C5 | C12 | 1.448763 |
| C6 | C7 | 1.413708 |
| C6 | C11 | 1.411941 |
| C7 | C8 | 1.387434 |
| C7 | H30 | 1.090961 |
| C8 | C9 | 1.396009 |
| C8 | H31 | 1.092199 |
| C9 | C10 | 1.395375 |
| C9 | H32 | 1.091932 |
| C10 | C11 | 1.388582 |
| C10 | H33 | 1.092174 |
| C11 | H34 | 1.089505 |
| C12 | C13 | 1.414213 |
| C12 | C17 | 1.412912 |
| C13 | C14 | 1.387924 |
| C13 | H35 | 1.090293 |
| C14 | C15 | 1.395750 |
| C14 | H36 | 1.092107 |
| C15 | C16 | 1.395679 |
| C15 | H37 | 1.091907 |
| C16 | C17 | 1.387989 |
| C16 | H38 | 1.092203 |
| C17 | H39 | 1.089293 |
| C18 | C19 | 1.516895 |
| C18 | O20 | 1.415523 |
| C18 | H40 | 1.102889 |
| C19 | H44 | 1.099067 |
| C19 | H45 | 1.097778 |
| C19 | H46 | 1.097243 |
| O20 | N21 | 1.369062 |
| N21 | C22 | 1.361419 |
| N21 | H41 | 1.017874 |
| C22 | O23 | 1.350731 |
| C22 | O29 | 1.203799 |
| O23 | C24 | 1.406183 |
| C24 | C25 | 1.527226 |
| C24 | H42 | 1.097829 |
| C24 | H43 | 1.097268 |
| C25 | Cl27 | 1.780924 |
| C25 | Cl28 | 1.779908 |
| C25 | Cl26 | 1.777403 |
Solvation input
| CPCM Dielectric | -0.02787663Eh |
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 | -2600.32030053 | Eh |
| Nuclear Repulsion | 3060.13613793 | Eh |
| Electronic Energy | -5660.45643846 | Eh |
| One Electron Energy | -9657.95868468 | Eh |
| Two Electron Energy | 3997.50224622 | Eh |
| Potential Energy | -5193.24563931 | Eh |
| Kinetic Energy | 2592.92533877 | Eh |
| Virial Ratio | 2.00285198 | |
| Dispersion correction | -0.050867900 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.04189 | 18.49305 | 0.45116 |
| y | -58.86650 | 56.89343 | -1.97307 |
| z | -35.12110 | 34.74396 | -0.37714 |
| μ [Debye] | 5.23314 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2600.32030053 | Eh |
| CPCM Dielectric | -0.02787663 | Eh |
| Nuclear Repulsion | 3060.13613793 | Eh |
| <S^2> | 2.056 | (expected value: 2) |
| Dispersion correction | -0.050867900 | Eh |
Report data
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