GENERAL INFO
| Title: | TS_IIIav_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/480266 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C15H14N2O |
| Calculation type: | Single point |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | C16 | 1.076399 |
| C2 | N14 | 1.455640 |
| C2 | C3 | 1.374073 |
| C2 | O25 | 1.255978 |
| C3 | C13 | 1.463964 |
| C3 | C4 | 1.515082 |
| C4 | H19 | 1.095099 |
| C4 | H20 | 1.085448 |
| C4 | C5 | 1.544281 |
| C5 | H21 | 1.100948 |
| C5 | H22 | 1.088690 |
| C5 | C6 | 1.491422 |
| C6 | C13 | 1.430624 |
| C6 | C7 | 1.439600 |
| C7 | C8 | 1.405481 |
| C7 | C12 | 1.403316 |
| C8 | C9 | 1.380850 |
| C8 | H24 | 1.081715 |
| C9 | H27 | 1.081771 |
| C9 | C10 | 1.393204 |
| C10 | C11 | 1.390623 |
| C10 | H26 | 1.082733 |
| C11 | C12 | 1.383637 |
| C11 | H23 | 1.081714 |
| C12 | H32 | 1.081638 |
| C13 | H29 | 1.083564 |
| C13 | H28 | 1.171341 |
| N14 | N18 | 1.343274 |
| N14 | C15 | 1.353363 |
| C15 | H31 | 1.075381 |
| C15 | C16 | 1.373980 |
| C16 | C17 | 1.408531 |
| C17 | H30 | 1.079420 |
| C17 | N18 | 1.323572 |
Solvation input
| CPCM Dielectric | -0.04538297903746Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| H | 1.3200 |
| C | 2.0400 |
| N | 1.8600 |
| O | 1.8240 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -764.68782169396491 | Eh |
| Nuclear Repulsion | 1183.63761399695136 | Eh |
| Electronic Energy | -1948.28005168364643 | Eh |
| One Electron Energy | -3384.67899543054364 | Eh |
| Two Electron Energy | 1436.39894374689720 | Eh |
| Potential Energy | -1526.16254637382735 | Eh |
| Kinetic Energy | 761.47472467986245 | Eh |
| Virial Ratio | 2.00421957145781 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.381800172 | 3.624987630 | -5.756812542 |
| y | 1.451950478 | -1.263573748 | 0.188376729 |
| z | 1.197996175 | -1.358209264 | -0.160213089 |
| μ [Debye] | 14.646149012 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -764.68782169 | Eh |
| Dispersion correction | -0.00153263 | Eh |
| Final Single Point Energy | -764.68935433 | Eh |
| CPCM Dielectric | -0.04538298 | Eh |
| Nuclear Repulsion | 1183.637614 | Eh |
| <S^2> | -0 | (expected value: 0) |
Report data
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