GENERAL INFO
| Title: | S9 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/237109 |
| 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 | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.197066 |
| C2 | C18 | 1.523014 |
| C2 | O3 | 1.344436 |
| O3 | N4 | 1.393843 |
| N4 | C5 | 1.281260 |
| C5 | C6 | 1.488825 |
| C5 | C12 | 1.485403 |
| C6 | C7 | 1.398808 |
| C6 | C11 | 1.398325 |
| C7 | C8 | 1.391047 |
| C7 | H30 | 1.090804 |
| C8 | C9 | 1.394446 |
| C8 | H31 | 1.091915 |
| C9 | C10 | 1.393088 |
| C9 | H32 | 1.092152 |
| C10 | C11 | 1.392342 |
| C10 | H33 | 1.091943 |
| C11 | H34 | 1.091950 |
| C12 | C13 | 1.401673 |
| C12 | C17 | 1.399518 |
| C13 | C14 | 1.389419 |
| C13 | H35 | 1.090433 |
| C14 | C15 | 1.395422 |
| C14 | H36 | 1.092027 |
| C15 | C16 | 1.392589 |
| C15 | H37 | 1.092181 |
| C16 | C17 | 1.392341 |
| C16 | H38 | 1.091930 |
| C17 | H39 | 1.090872 |
| C18 | C19 | 1.515993 |
| C18 | O20 | 1.417356 |
| C18 | H40 | 1.103177 |
| C19 | H44 | 1.099302 |
| C19 | H45 | 1.097914 |
| C19 | H46 | 1.097017 |
| O20 | N21 | 1.367739 |
| N21 | C22 | 1.359547 |
| N21 | H41 | 1.017814 |
| C22 | O23 | 1.352388 |
| C22 | O29 | 1.204217 |
| O23 | C24 | 1.405488 |
| C24 | C25 | 1.527567 |
| C24 | H42 | 1.098108 |
| C24 | H43 | 1.097400 |
| C25 | Cl27 | 1.780731 |
| C25 | Cl28 | 1.779873 |
| C25 | Cl26 | 1.778233 |
Solvation input
| CPCM Dielectric | -0.02616409Eh |
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 | -2598.54205333 | Eh |
| Nuclear Repulsion | 3045.27252705 | Eh |
| Electronic Energy | -5643.81458039 | Eh |
| One Electron Energy | -9626.13565539 | Eh |
| Two Electron Energy | 3982.32107501 | Eh |
| Potential Energy | -5182.64462387 | Eh |
| Kinetic Energy | 2584.10257054 | Eh |
| Virial Ratio | 2.00558781 | |
| Dispersion correction | -0.051289416 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.44649 | 3.13006 | 0.68358 |
| y | -63.14464 | 61.25107 | -1.89357 |
| z | -38.18012 | 36.14506 | -2.03506 |
| μ [Debye] | 7.27610 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2598.54205333 | Eh |
| CPCM Dielectric | -0.02616409 | Eh |
| Nuclear Repulsion | 3045.27252705 | Eh |
| Zero point vibrational energy | 0.34142342 | Eh |
| <S^2> | -0 | (expected value: 0) |
| Dispersion correction | -0.051289416 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.197066 |
| C2 | C18 | 1.523014 |
| C2 | O3 | 1.344436 |
| O3 | N4 | 1.393843 |
| N4 | C5 | 1.281260 |
| C5 | C6 | 1.488825 |
| C5 | C12 | 1.485403 |
| C6 | C7 | 1.398808 |
| C6 | C11 | 1.398325 |
| C7 | C8 | 1.391047 |
| C7 | H30 | 1.090804 |
| C8 | C9 | 1.394446 |
| C8 | H31 | 1.091915 |
| C9 | C10 | 1.393088 |
| C9 | H32 | 1.092152 |
| C10 | C11 | 1.392342 |
| C10 | H33 | 1.091943 |
| C11 | H34 | 1.091950 |
| C12 | C13 | 1.401673 |
| C12 | C17 | 1.399518 |
| C13 | C14 | 1.389419 |
| C13 | H35 | 1.090433 |
| C14 | C15 | 1.395422 |
| C14 | H36 | 1.092027 |
| C15 | C16 | 1.392589 |
| C15 | H37 | 1.092181 |
| C16 | C17 | 1.392341 |
| C16 | H38 | 1.091930 |
| C17 | H39 | 1.090872 |
| C18 | C19 | 1.515993 |
| C18 | O20 | 1.417356 |
| C18 | H40 | 1.103177 |
| C19 | H44 | 1.099302 |
| C19 | H45 | 1.097914 |
| C19 | H46 | 1.097017 |
| O20 | N21 | 1.367739 |
| N21 | C22 | 1.359547 |
| N21 | H41 | 1.017814 |
| C22 | O23 | 1.352388 |
| C22 | O29 | 1.204217 |
| O23 | C24 | 1.405488 |
| C24 | C25 | 1.527567 |
| C24 | H42 | 1.098108 |
| C24 | H43 | 1.097400 |
| C25 | Cl27 | 1.780731 |
| C25 | Cl28 | 1.779873 |
| C25 | Cl26 | 1.778233 |
Solvation input
| CPCM Dielectric | -0.02896621Eh |
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 | -2600.39874746 | Eh |
| Nuclear Repulsion | 3051.32828506 | Eh |
| Electronic Energy | -5651.72703252 | Eh |
| One Electron Energy | -9641.10958817 | Eh |
| Two Electron Energy | 3989.38255565 | Eh |
| Potential Energy | -5193.37483763 | Eh |
| Kinetic Energy | 2592.97609017 | Eh |
| Virial Ratio | 2.00286260 | |
| Dispersion correction | -0.051289416 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.44649 | 3.23539 | 0.78890 |
| y | -63.14464 | 61.07200 | -2.07264 |
| z | -38.18012 | 36.01734 | -2.16279 |
| μ [Debye] | 7.87377 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2600.39874746 | Eh |
| CPCM Dielectric | -0.02896621 | Eh |
| Nuclear Repulsion | 3051.32828506 | Eh |
| <S^2> | -0 | (expected value: 0) |
| Dispersion correction | -0.051289416 | Eh |
Report data
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