GENERAL INFO
| Title: | S10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/237107 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Katzenburg, Felix |
| Formula: | C18H15Cl3N2O5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( CAM-B3LYP D3 ) |
| Calculation type: | Single point |
| Method: | DFT ( CAM-B3LYP D3 ) |
| Calculation type: | Geometry optimization |
| Method: | DFT ( CAM-B3LYP D3 ) |
| Calculation type: | Single point |
| Method: | DFT ( CAM-B3LYP D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.193919 |
| C2 | C18 | 1.508140 |
| C2 | O3 | 1.348926 |
| O3 | N4 | 1.391911 |
| N4 | C5 | 1.281039 |
| C5 | C6 | 1.488698 |
| C5 | C12 | 1.486102 |
| C6 | C7 | 1.398846 |
| C6 | C11 | 1.398188 |
| C7 | C8 | 1.391097 |
| C7 | H29 | 1.091055 |
| C8 | C9 | 1.394298 |
| C8 | H30 | 1.091970 |
| C9 | C10 | 1.393035 |
| C9 | H31 | 1.092147 |
| C10 | C11 | 1.392230 |
| C10 | H32 | 1.091934 |
| C11 | H33 | 1.091945 |
| C12 | C17 | 1.401525 |
| C12 | C13 | 1.399782 |
| C13 | C14 | 1.392321 |
| C13 | H34 | 1.090769 |
| C14 | C15 | 1.392613 |
| C14 | H35 | 1.091911 |
| C15 | C16 | 1.395162 |
| C15 | H36 | 1.092164 |
| C16 | C17 | 1.389492 |
| C16 | H37 | 1.091994 |
| C17 | H38 | 1.090317 |
| C18 | O19 | 1.410858 |
| C18 | H39 | 1.103291 |
| C18 | H40 | 1.101931 |
| O19 | N20 | 1.370283 |
| N20 | C21 | 1.365173 |
| N20 | H41 | 1.018323 |
| C21 | O22 | 1.342332 |
| C21 | O28 | 1.205460 |
| O22 | C23 | 1.410558 |
| C23 | C24 | 1.519999 |
| C23 | H42 | 1.099524 |
| C23 | H43 | 1.098933 |
| C24 | Cl27 | 1.779804 |
| C24 | Cl26 | 1.779675 |
| C24 | Cl25 | 1.778541 |
Solvation input
| CPCM Dielectric | -0.03133648Eh |
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 | -2559.26081758 | Eh |
| Nuclear Repulsion | 2786.56803803 | Eh |
| Electronic Energy | -5345.82885561 | Eh |
| One Electron Energy | -9056.97970370 | Eh |
| Two Electron Energy | 3711.15084809 | Eh |
| Potential Energy | -5104.17259450 | Eh |
| Kinetic Energy | 2544.91177692 | Eh |
| Virial Ratio | 2.00563833 | |
| Dispersion correction | -0.046800017 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.32192 | 16.86297 | 1.54105 |
| y | 53.55824 | -53.29550 | 0.26274 |
| z | 45.48626 | -43.62286 | 1.86340 |
| μ [Debye] | 6.18244 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2559.26081758 | Eh |
| Final Single Point Energy | -2559.3200656 | |
| CPCM Dielectric | -0.03133648 | Eh |
| Nuclear Repulsion | 2786.56803803 | Eh |
| Zero point vibrational energy | 0.31294053 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Dispersion correction | -0.046800017 | Eh |
| Total enthalpy | -2558.97964862 | Eh |
| Final Gibbs free energy | -2559.06357574 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.193919 |
| C2 | C18 | 1.508140 |
| C2 | O3 | 1.348926 |
| O3 | N4 | 1.391911 |
| N4 | C5 | 1.281039 |
| C5 | C6 | 1.488698 |
| C5 | C12 | 1.486102 |
| C6 | C7 | 1.398846 |
| C6 | C11 | 1.398188 |
| C7 | C8 | 1.391097 |
| C7 | H29 | 1.091055 |
| C8 | C9 | 1.394298 |
| C8 | H30 | 1.091970 |
| C9 | C10 | 1.393035 |
| C9 | H31 | 1.092147 |
| C10 | C11 | 1.392230 |
| C10 | H32 | 1.091934 |
| C11 | H33 | 1.091945 |
| C12 | C17 | 1.401525 |
| C12 | C13 | 1.399782 |
| C13 | C14 | 1.392321 |
| C13 | H34 | 1.090769 |
| C14 | C15 | 1.392613 |
| C14 | H35 | 1.091911 |
| C15 | C16 | 1.395162 |
| C15 | H36 | 1.092164 |
| C16 | C17 | 1.389492 |
| C16 | H37 | 1.091994 |
| C17 | H38 | 1.090317 |
| C18 | O19 | 1.410858 |
| C18 | H39 | 1.103291 |
| C18 | H40 | 1.101931 |
| O19 | N20 | 1.370283 |
| N20 | C21 | 1.365173 |
| N20 | H41 | 1.018323 |
| C21 | O22 | 1.342332 |
| C21 | O28 | 1.205460 |
| O22 | C23 | 1.410558 |
| C23 | C24 | 1.519999 |
| C23 | H42 | 1.099524 |
| C23 | H43 | 1.098933 |
| C24 | Cl27 | 1.779804 |
| C24 | Cl26 | 1.779675 |
| C24 | Cl25 | 1.778541 |
Solvation input
| CPCM Dielectric | -0.03436399Eh |
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 | -2561.08781798 | Eh |
| Nuclear Repulsion | 2813.10025175 | Eh |
| Electronic Energy | -5374.18806974 | Eh |
| One Electron Energy | -9112.39627843 | Eh |
| Two Electron Energy | 3738.20820870 | Eh |
| Potential Energy | -5114.97363537 | Eh |
| Kinetic Energy | 2553.88581738 | Eh |
| Virial Ratio | 2.00282002 | |
| Dispersion correction | -0.046800017 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.32192 | 16.98819 | 1.66627 |
| y | 53.55824 | -53.25056 | 0.30768 |
| z | 45.48626 | -43.46761 | 2.01865 |
| μ [Debye] | 6.69901 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2561.08781798 | Eh |
| Final Single Point Energy | -2561.134618 | |
| CPCM Dielectric | -0.03436399 | Eh |
| Nuclear Repulsion | 2813.10025175 | Eh |
| <S^2> | -0 | (expected value: 0) |
| Dispersion correction | -0.046800017 | Eh |
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