GENERAL INFO
| Title: | S7_trip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/237111 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Katzenburg, Felix |
| Formula: | C25H19F5N2O5 |
| 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 | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.189791 |
| C2 | C18 | 1.537772 |
| C2 | O3 | 1.375885 |
| O3 | N4 | 1.369622 |
| N4 | C5 | 1.405952 |
| C5 | C12 | 1.464831 |
| C5 | C6 | 1.436294 |
| C6 | C7 | 1.417690 |
| C6 | C11 | 1.416916 |
| C7 | C8 | 1.386043 |
| C7 | H38 | 1.087228 |
| C8 | C9 | 1.395547 |
| C8 | H39 | 1.091968 |
| C9 | C10 | 1.397511 |
| C9 | H40 | 1.091642 |
| C10 | C11 | 1.386164 |
| C10 | H41 | 1.092084 |
| C11 | H42 | 1.088385 |
| C12 | C13 | 1.407909 |
| C12 | C17 | 1.407063 |
| C13 | C14 | 1.389237 |
| C13 | H43 | 1.091247 |
| C14 | C15 | 1.394721 |
| C14 | H44 | 1.092107 |
| C15 | C16 | 1.394280 |
| C15 | H45 | 1.091991 |
| C16 | C17 | 1.390130 |
| C16 | H46 | 1.092140 |
| C17 | H47 | 1.089334 |
| C18 | C20 | 1.518107 |
| C18 | C19 | 1.516032 |
| C18 | O21 | 1.447196 |
| C19 | H48 | 1.098385 |
| C19 | H50 | 1.098110 |
| C19 | H49 | 1.097035 |
| C20 | H51 | 1.098778 |
| C20 | H52 | 1.098622 |
| C20 | H53 | 1.096939 |
| O21 | N22 | 1.372323 |
| N22 | C23 | 1.371382 |
| N22 | H54 | 1.019148 |
| C23 | O24 | 1.344662 |
| C23 | O37 | 1.202653 |
| O24 | C25 | 1.432178 |
| C25 | C26 | 1.503611 |
| C25 | H56 | 1.095394 |
| C25 | H55 | 1.094741 |
| C26 | C35 | 1.392572 |
| C26 | C27 | 1.391432 |
| C27 | C29 | 1.388023 |
| C27 | F28 | 1.329217 |
| C29 | C31 | 1.388285 |
| C29 | F30 | 1.325373 |
| C31 | C33 | 1.388756 |
| C31 | F32 | 1.324666 |
| C33 | C35 | 1.388320 |
| C33 | F34 | 1.326079 |
| C35 | F36 | 1.325762 |
Solvation input
| CPCM Dielectric | -0.03203513Eh |
Parameters: |
|
| Epsilon | 20.7000 |
| Refrac | 1.3590 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| N | 1.8600 |
| F | 1.7640 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1946.45901072 | Eh |
| Nuclear Repulsion | 4547.59300636 | Eh |
| Electronic Energy | -6494.05201708 | Eh |
| One Electron Energy | -11724.29184949 | Eh |
| Two Electron Energy | 5230.23983241 | Eh |
| Potential Energy | -3876.76792559 | Eh |
| Kinetic Energy | 1930.30891487 | Eh |
| Virial Ratio | 2.00836659 | |
| Dispersion correction | -0.075439926 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.51335 | -20.06625 | 2.44710 |
| y | -17.27785 | 17.85032 | 0.57247 |
| z | -28.58559 | 28.85612 | 0.27053 |
| μ [Debye] | 6.42487 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1946.45901072 | Eh |
| Final Single Point Energy | -1946.58013329 | |
| CPCM Dielectric | -0.03203513 | Eh |
| Nuclear Repulsion | 4547.59300636 | Eh |
| Zero point vibrational energy | 0.4085639 | Eh |
| <S^2> | 2.056 | (expected value: 2) |
| Dispersion correction | -0.075439926 | Eh |
| Total enthalpy | -1946.1376742 | Eh |
| Final Gibbs free energy | -1946.23147733 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.189791 |
| C2 | C18 | 1.537772 |
| C2 | O3 | 1.375885 |
| O3 | N4 | 1.369622 |
| N4 | C5 | 1.405952 |
| C5 | C12 | 1.464831 |
| C5 | C6 | 1.436294 |
| C6 | C7 | 1.417690 |
| C6 | C11 | 1.416916 |
| C7 | C8 | 1.386043 |
| C7 | H38 | 1.087228 |
| C8 | C9 | 1.395547 |
| C8 | H39 | 1.091968 |
| C9 | C10 | 1.397511 |
| C9 | H40 | 1.091642 |
| C10 | C11 | 1.386164 |
| C10 | H41 | 1.092084 |
| C11 | H42 | 1.088385 |
| C12 | C13 | 1.407909 |
| C12 | C17 | 1.407063 |
| C13 | C14 | 1.389237 |
| C13 | H43 | 1.091247 |
| C14 | C15 | 1.394721 |
| C14 | H44 | 1.092107 |
| C15 | C16 | 1.394280 |
| C15 | H45 | 1.091991 |
| C16 | C17 | 1.390130 |
| C16 | H46 | 1.092140 |
| C17 | H47 | 1.089334 |
| C18 | C20 | 1.518107 |
| C18 | C19 | 1.516032 |
| C18 | O21 | 1.447196 |
| C19 | H48 | 1.098385 |
| C19 | H50 | 1.098110 |
| C19 | H49 | 1.097035 |
| C20 | H51 | 1.098778 |
| C20 | H52 | 1.098622 |
| C20 | H53 | 1.096939 |
| O21 | N22 | 1.372323 |
| N22 | C23 | 1.371382 |
| N22 | H54 | 1.019148 |
| C23 | O24 | 1.344662 |
| C23 | O37 | 1.202653 |
| O24 | C25 | 1.432178 |
| C25 | C26 | 1.503611 |
| C25 | H56 | 1.095394 |
| C25 | H55 | 1.094741 |
| C26 | C35 | 1.392572 |
| C26 | C27 | 1.391432 |
| C27 | C29 | 1.388023 |
| C27 | F28 | 1.329217 |
| C29 | C31 | 1.388285 |
| C29 | F30 | 1.325373 |
| C31 | C33 | 1.388756 |
| C31 | F32 | 1.324666 |
| C33 | C35 | 1.388320 |
| C33 | F34 | 1.326079 |
| C35 | F36 | 1.325762 |
Solvation input
| CPCM Dielectric | -0.03722937Eh |
Parameters: |
|
| Epsilon | 20.7000 |
| Refrac | 1.3590 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| N | 1.8600 |
| F | 1.7640 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1948.72893049 | Eh |
| Nuclear Repulsion | 4556.23487761 | Eh |
| Electronic Energy | -6504.96380809 | Eh |
| One Electron Energy | -11744.64229189 | Eh |
| Two Electron Energy | 5239.67848379 | Eh |
| Potential Energy | -3889.54585020 | Eh |
| Kinetic Energy | 1940.81691971 | Eh |
| Virial Ratio | 2.00407664 | |
| Dispersion correction | -0.075439926 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.51335 | -19.84449 | 2.66886 |
| y | -17.27785 | 17.89565 | 0.61780 |
| z | -28.58559 | 28.86406 | 0.27847 |
| μ [Debye] | 6.99898 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1948.72893049 | Eh |
| Final Single Point Energy | -1948.80437041 | |
| CPCM Dielectric | -0.03722937 | Eh |
| Nuclear Repulsion | 4556.23487761 | Eh |
| <S^2> | 2.055 | (expected value: 2) |
| Dispersion correction | -0.075439926 | Eh |
Report data
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