GENERAL INFO
| Title: | IIIav_S0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/480237 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C15H14N2O |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( M062X ) |
| Calculation type: | Single point |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.209056 |
| C2 | N3 | 1.409277 |
| C2 | C8 | 1.477944 |
| N3 | C4 | 1.367251 |
| N3 | N7 | 1.352812 |
| C4 | H19 | 1.076182 |
| C4 | C5 | 1.361421 |
| C5 | H20 | 1.076227 |
| C5 | C6 | 1.420269 |
| C6 | H21 | 1.079258 |
| C6 | N7 | 1.312175 |
| C8 | C11 | 1.334059 |
| C8 | C9 | 1.514470 |
| C9 | H22 | 1.089804 |
| C9 | H23 | 1.090079 |
| C9 | C10 | 1.538157 |
| C10 | H24 | 1.090607 |
| C10 | H25 | 1.088986 |
| C10 | C12 | 1.550629 |
| C11 | H26 | 1.082963 |
| C11 | C12 | 1.504887 |
| C12 | H27 | 1.091416 |
| C12 | C13 | 1.518084 |
| C13 | C18 | 1.393620 |
| C13 | C14 | 1.395100 |
| C14 | H28 | 1.084299 |
| C14 | C15 | 1.389226 |
| C15 | C16 | 1.389878 |
| C15 | H29 | 1.082920 |
| C16 | C17 | 1.389233 |
| C16 | H30 | 1.082569 |
| C17 | H31 | 1.082900 |
| C17 | C18 | 1.389572 |
| C18 | H32 | 1.084175 |
Solvation input
| CPCM Dielectric | -0.01489371823276Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -764.70322209892765 | Eh |
| Nuclear Repulsion | 1211.00108846157514 | Eh |
| Electronic Energy | -1975.68941556775212 | Eh |
| One Electron Energy | -3439.49256254055354 | Eh |
| Two Electron Energy | 1463.80314697280141 | Eh |
| Potential Energy | -1525.60609162207129 | Eh |
| Kinetic Energy | 760.90286952314375 | Eh |
| Virial Ratio | 2.00499453048214 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.128715343 | 8.231996604 | 0.103281261 |
| y | -1.555280980 | 1.327073451 | -0.228207529 |
| z | -5.134392374 | 4.348375320 | -0.786017054 |
| μ [Debye] | 2.096896319 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -764.7032221 | Eh |
| Dispersion correction | -0.00169597 | Eh |
| Final Single Point Energy | -764.70522412 | Eh |
| CPCM Dielectric | -0.01489372 | Eh |
| Nuclear Repulsion | 1211.00108846 | Eh |
| Zero point vibrational energy | 0.26178289 | Eh |
| Total enthalpy | -764.42817296 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02019486 | Eh |
| Rotational entropy | 0.01582285 | Eh |
| Translational entropy | 0.02010102 | Eh |
| Final entropy | 0.05611872 | Eh |
| Final Gibbs free energy | -764.48429168 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.209056 |
| C2 | N3 | 1.409277 |
| C2 | C8 | 1.477944 |
| N3 | C4 | 1.367251 |
| N3 | N7 | 1.352812 |
| C4 | H19 | 1.076182 |
| C4 | C5 | 1.361421 |
| C5 | H20 | 1.076227 |
| C5 | C6 | 1.420269 |
| C6 | H21 | 1.079258 |
| C6 | N7 | 1.312175 |
| C8 | C11 | 1.334059 |
| C8 | C9 | 1.514470 |
| C9 | H22 | 1.089804 |
| C9 | H23 | 1.090079 |
| C9 | C10 | 1.538157 |
| C10 | H24 | 1.090607 |
| C10 | H25 | 1.088986 |
| C10 | C12 | 1.550629 |
| C11 | H26 | 1.082963 |
| C11 | C12 | 1.504887 |
| C12 | H27 | 1.091416 |
| C12 | C13 | 1.518084 |
| C13 | C18 | 1.393620 |
| C13 | C14 | 1.395100 |
| C14 | H28 | 1.084299 |
| C14 | C15 | 1.389226 |
| C15 | C16 | 1.389878 |
| C15 | H29 | 1.082920 |
| C16 | C17 | 1.389233 |
| C16 | H30 | 1.082569 |
| C17 | H31 | 1.082900 |
| C17 | C18 | 1.389572 |
| C18 | H32 | 1.084175 |
Solvation input
| CPCM Dielectric | -0.01524582492970Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -764.76794234847500 | Eh |
| Nuclear Repulsion | 1213.87031763833943 | Eh |
| Electronic Energy | -1978.62300988761126 | Eh |
| One Electron Energy | -3445.08231608145388 | Eh |
| Two Electron Energy | 1466.45930619384262 | Eh |
| Potential Energy | -1526.36813257932681 | Eh |
| Kinetic Energy | 761.60019023085169 | Eh |
| Virial Ratio | 2.00415933735083 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.128715343 | 8.234830058 | 0.106114714 |
| y | -1.555280980 | 1.321761072 | -0.233519908 |
| z | -5.134392374 | 4.337767473 | -0.796624902 |
| μ [Debye] | 2.127233030 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -764.76794235 | Eh |
| Dispersion correction | -0.00169597 | Eh |
| Final Single Point Energy | -764.76963832 | Eh |
| CPCM Dielectric | -0.01524582 | Eh |
| Nuclear Repulsion | 1213.87031764 | Eh |
Report data
This HTML file
