GENERAL INFO
| Title: | EFEI_TSC_5-5_nN |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/120468 |
| Program: | Orca 6.1.x - STABLE |
| Author: | García-Padilla, Eduardo |
| Formula: | C25H30N2O |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.105802 |
| C1 | O15 | 1.490213 |
| C1 | C45 | 1.679366 |
| C1 | H3 | 1.103287 |
| C4 | H44 | 1.095406 |
| C4 | C5 | 1.628489 |
| C4 | C16 | 1.489442 |
| C5 | C6 | 1.422921 |
| C5 | C7 | 1.433882 |
| C6 | C8 | 1.416512 |
| C6 | H9 | 1.093334 |
| C7 | H11 | 1.095707 |
| C7 | C10 | 1.432276 |
| C8 | H13 | 1.088880 |
| C8 | C12 | 1.449589 |
| C10 | C12 | 1.436081 |
| C10 | H14 | 1.094370 |
| C12 | N43 | 1.456541 |
| C16 | C17 | 1.405533 |
| C16 | C18 | 1.401814 |
| C17 | H20 | 1.092026 |
| C17 | C19 | 1.389530 |
| C18 | H22 | 1.093955 |
| C18 | C21 | 1.394463 |
| C19 | H24 | 1.089243 |
| C19 | C23 | 1.421659 |
| C21 | C23 | 1.417416 |
| C21 | H25 | 1.089186 |
| C23 | N42 | 1.377813 |
| C26 | N43 | 1.462340 |
| C26 | H29 | 1.100909 |
| C26 | H27 | 1.108257 |
| C26 | H28 | 1.098852 |
| C30 | N43 | 1.611154 |
| C30 | H33 | 1.098027 |
| C30 | H31 | 1.096718 |
| C30 | H32 | 1.098368 |
| C34 | H37 | 1.104754 |
| C34 | N42 | 1.449031 |
| C34 | H36 | 1.097207 |
| C34 | H35 | 1.106632 |
| C38 | H41 | 1.104796 |
| C38 | H40 | 1.106806 |
| C38 | H39 | 1.097134 |
| C38 | N42 | 1.448669 |
| C45 | C46 | 1.425145 |
| C45 | C47 | 1.425155 |
| C46 | H49 | 1.095748 |
| C46 | C48 | 1.431696 |
| C47 | C50 | 1.432186 |
| C47 | H51 | 1.095542 |
| C48 | C52 | 1.425559 |
| C48 | H53 | 1.095832 |
| C50 | C52 | 1.426858 |
| C50 | H54 | 1.095811 |
| C52 | C55 | 1.679990 |
| C55 | H56 | 1.099602 |
| C55 | H58 | 1.097962 |
| C55 | H57 | 1.098038 |
Solvation input
Parameters: |
|
| Epsilon | 3.9000 |
| Refrac | 1.4910 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| H | 1.3200 |
| O | 1.8240 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1155.79323882198310 | Eh |
| Nuclear Repulsion | 2321.24704466919138 | Eh |
| Electronic Energy | -3474.92701115010141 | Eh |
| One Electron Energy | -6177.38592908304963 | Eh |
| Two Electron Energy | 2702.45891793294822 | Eh |
| Potential Energy | -2292.96868731904578 | Eh |
| Kinetic Energy | 1139.27103159666899 | Eh |
| Virial Ratio | 2.01266303076757 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.580296068 | 5.986114921 | -0.594181147 |
| y | 9.571912673 | -6.893012972 | 2.678899701 |
| z | -5.542437771 | 5.011790848 | -0.530646923 |
| μ [Debye] | 7.103923441 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1155.79323882 | Eh |
| Dispersion correction | -0.11502689 | Eh |
| Final Single Point Energy | -1153.81538398 | Eh |
| Nuclear Repulsion | 2321.24704467 | Eh |
| Zero point vibrational energy | 0.48412603 | Eh |
| Total enthalpy | -1153.29881658 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04596356 | Eh |
| Rotational entropy | 0.01767861 | Eh |
| Translational entropy | 0.02074142 | Eh |
| Final entropy | 0.0843836 | Eh |
| Final Gibbs free energy | -1153.38450439 | Eh |
Report data
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