GENERAL INFO
| Title: | S11 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/237105 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Katzenburg, Felix |
| Formula: | C15H13Cl3N2O7 |
| 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 |
|---|---|---|
| Cl1 | C6 | 1.779005 |
| H2 | C5 | 1.097735 |
| Cl3 | C6 | 1.777728 |
| H4 | C10 | 1.097906 |
| C5 | C6 | 1.528405 |
| C5 | O9 | 1.405610 |
| C5 | H12 | 1.097263 |
| C6 | Cl19 | 1.783233 |
| O7 | C8 | 1.204511 |
| C8 | N14 | 1.356770 |
| C8 | O9 | 1.353160 |
| C10 | C20 | 1.524376 |
| C10 | H11 | 1.097513 |
| C10 | H15 | 1.097248 |
| O13 | C22 | 1.199923 |
| N14 | O16 | 1.366468 |
| N14 | H21 | 1.017784 |
| O16 | C20 | 1.430806 |
| H17 | C24 | 1.091258 |
| O18 | C23 | 1.191750 |
| C20 | C23 | 1.523069 |
| C20 | C30 | 1.522622 |
| C22 | C26 | 1.488821 |
| C22 | N27 | 1.402834 |
| C23 | O25 | 1.375272 |
| C24 | C29 | 1.399213 |
| C24 | C26 | 1.382875 |
| O25 | N27 | 1.354664 |
| C26 | C33 | 1.397607 |
| N27 | C34 | 1.402796 |
| H28 | C29 | 1.091683 |
| C29 | C36 | 1.395914 |
| C30 | H35 | 1.098665 |
| C30 | H31 | 1.098249 |
| C30 | H32 | 1.096772 |
| C33 | C34 | 1.488695 |
| C33 | C37 | 1.382805 |
| C34 | O38 | 1.200022 |
| C36 | C37 | 1.399234 |
| C36 | H39 | 1.091685 |
| C37 | H40 | 1.091275 |
Solvation input
| CPCM Dielectric | -0.02544904Eh |
Parameters: |
|
| Epsilon | 20.7000 |
| Refrac | 1.3590 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.1000 |
| H | 1.3200 |
| C | 2.0400 |
| O | 1.8240 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2594.21045784 | Eh |
| Nuclear Repulsion | 3008.36574547 | Eh |
| Electronic Energy | -5602.57620331 | Eh |
| One Electron Energy | -9551.89713042 | Eh |
| Two Electron Energy | 3949.32092711 | Eh |
| Potential Energy | -5174.64237359 | Eh |
| Kinetic Energy | 2580.43191575 | Eh |
| Virial Ratio | 2.00533963 | |
| Dispersion correction | -0.045984766 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.05857 | -6.00340 | -0.94483 |
| y | -17.89577 | 15.73734 | -2.15843 |
| z | -32.23885 | 31.99735 | -0.24150 |
| μ [Debye] | 6.02028 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2594.21045784 | Eh |
| Final Single Point Energy | -2594.28836858 | |
| CPCM Dielectric | -0.02544904 | Eh |
| Nuclear Repulsion | 3008.36574547 | Eh |
| Zero point vibrational energy | 0.28094451 | Eh |
| <S^2> | -0 | (expected value: 0) |
| Dispersion correction | -0.045984766 | Eh |
| Total enthalpy | -2593.98064707 | Eh |
| Final Gibbs free energy | -2594.06143499 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C6 | 1.779005 |
| H2 | C5 | 1.097735 |
| Cl3 | C6 | 1.777728 |
| H4 | C10 | 1.097906 |
| C5 | C6 | 1.528405 |
| C5 | O9 | 1.405610 |
| C5 | H12 | 1.097263 |
| C6 | Cl19 | 1.783233 |
| O7 | C8 | 1.204511 |
| C8 | N14 | 1.356770 |
| C8 | O9 | 1.353160 |
| C10 | C20 | 1.524376 |
| C10 | H11 | 1.097513 |
| C10 | H15 | 1.097248 |
| O13 | C22 | 1.199923 |
| N14 | O16 | 1.366468 |
| N14 | H21 | 1.017784 |
| O16 | C20 | 1.430806 |
| H17 | C24 | 1.091258 |
| O18 | C23 | 1.191750 |
| C20 | C23 | 1.523069 |
| C20 | C30 | 1.522622 |
| C22 | C26 | 1.488821 |
| C22 | N27 | 1.402834 |
| C23 | O25 | 1.375272 |
| C24 | C29 | 1.399213 |
| C24 | C26 | 1.382875 |
| O25 | N27 | 1.354664 |
| C26 | C33 | 1.397607 |
| N27 | C34 | 1.402796 |
| H28 | C29 | 1.091683 |
| C29 | C36 | 1.395914 |
| C30 | H35 | 1.098665 |
| C30 | H31 | 1.098249 |
| C30 | H32 | 1.096772 |
| C33 | C34 | 1.488695 |
| C33 | C37 | 1.382805 |
| C34 | O38 | 1.200022 |
| C36 | C37 | 1.399234 |
| C36 | H39 | 1.091685 |
| C37 | H40 | 1.091275 |
Solvation input
| CPCM Dielectric | -0.02835313Eh |
Parameters: |
|
| Epsilon | 20.7000 |
| Refrac | 1.3590 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.1000 |
| H | 1.3200 |
| C | 2.0400 |
| O | 1.8240 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2596.10415604 | Eh |
| Nuclear Repulsion | 3010.16126522 | Eh |
| Electronic Energy | -5606.26542126 | Eh |
| One Electron Energy | -9558.49055109 | Eh |
| Two Electron Energy | 3952.22512983 | Eh |
| Potential Energy | -5185.13008019 | Eh |
| Kinetic Energy | 2589.02592415 | Eh |
| Virial Ratio | 2.00273394 | |
| Dispersion correction | -0.045984766 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.05857 | -6.00050 | -0.94193 |
| y | -17.89577 | 15.61524 | -2.28053 |
| z | -32.23885 | 31.87839 | -0.36046 |
| μ [Debye] | 6.33821 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2596.10415604 | Eh |
| Final Single Point Energy | -2596.15014081 | |
| CPCM Dielectric | -0.02835313 | Eh |
| Nuclear Repulsion | 3010.16126522 | Eh |
| <S^2> | -0 | (expected value: 0) |
| Dispersion correction | -0.045984766 | Eh |
Report data
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