GENERAL INFO
| Title: | 2av_Zwitterion |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/480263 |
| 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 | 1.264804 |
| C2 | N14 | 1.467365 |
| C2 | C3 | 1.359228 |
| C3 | C4 | 1.508063 |
| C3 | C13 | 1.501152 |
| C4 | H19 | 1.088505 |
| C4 | H20 | 1.096743 |
| C4 | C5 | 1.534583 |
| C5 | H22 | 1.105077 |
| C5 | H21 | 1.088198 |
| C5 | C6 | 1.475361 |
| C6 | C7 | 1.416778 |
| C6 | C13 | 1.477898 |
| C7 | C8 | 1.412351 |
| C7 | C12 | 1.411205 |
| C8 | H23 | 1.081921 |
| C8 | C9 | 1.376880 |
| C9 | H24 | 1.081301 |
| C9 | C10 | 1.394966 |
| C10 | H25 | 1.082969 |
| C10 | C11 | 1.393243 |
| C11 | C12 | 1.378624 |
| C11 | H26 | 1.081270 |
| C12 | H27 | 1.081405 |
| C13 | H28 | 1.093505 |
| C13 | H29 | 1.106069 |
| N14 | C15 | 1.350090 |
| N14 | N18 | 1.341877 |
| C15 | H30 | 1.075562 |
| C15 | C16 | 1.376829 |
| C16 | C17 | 1.406031 |
| C16 | H31 | 1.076453 |
| C17 | H32 | 1.079421 |
| C17 | N18 | 1.326372 |
Solvation input
| CPCM Dielectric | -0.05963249149768Eh |
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 | -764.62667325092900 | Eh |
| Nuclear Repulsion | 1196.68359359733199 | Eh |
| Electronic Energy | -1961.25064340489871 | Eh |
| One Electron Energy | -3411.03034116395429 | Eh |
| Two Electron Energy | 1449.77969775905558 | Eh |
| Potential Energy | -1525.50457620781390 | Eh |
| Kinetic Energy | 760.87790295688490 | Eh |
| Virial Ratio | 2.00492690125377 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.339883895 | 1.919126577 | -7.420757318 |
| y | -0.567780121 | -0.711357827 | -1.279137948 |
| z | -0.970637651 | -1.508686887 | -2.479324538 |
| μ [Debye] | 20.151005715 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -764.62667325 | Eh |
| Dispersion correction | -0.00163291 | Eh |
| Final Single Point Energy | -764.62830623 | Eh |
| CPCM Dielectric | -0.05963249 | Eh |
| Nuclear Repulsion | 1196.6835936 | Eh |
| Zero point vibrational energy | 0.25784105 | Eh |
| Total enthalpy | -764.35465436 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02098819 | Eh |
| Rotational entropy | 0.01592242 | Eh |
| Translational entropy | 0.02010102 | Eh |
| Final entropy | 0.05701163 | Eh |
| Final Gibbs free energy | -764.41166599 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.264804 |
| C2 | N14 | 1.467365 |
| C2 | C3 | 1.359228 |
| C3 | C4 | 1.508063 |
| C3 | C13 | 1.501152 |
| C4 | H19 | 1.088505 |
| C4 | H20 | 1.096743 |
| C4 | C5 | 1.534583 |
| C5 | H22 | 1.105077 |
| C5 | H21 | 1.088198 |
| C5 | C6 | 1.475361 |
| C6 | C7 | 1.416778 |
| C6 | C13 | 1.477898 |
| C7 | C8 | 1.412351 |
| C7 | C12 | 1.411205 |
| C8 | H23 | 1.081921 |
| C8 | C9 | 1.376880 |
| C9 | H24 | 1.081301 |
| C9 | C10 | 1.394966 |
| C10 | H25 | 1.082969 |
| C10 | C11 | 1.393243 |
| C11 | C12 | 1.378624 |
| C11 | H26 | 1.081270 |
| C12 | H27 | 1.081405 |
| C13 | H28 | 1.093505 |
| C13 | H29 | 1.106069 |
| N14 | C15 | 1.350090 |
| N14 | N18 | 1.341877 |
| C15 | H30 | 1.075562 |
| C15 | C16 | 1.376829 |
| C16 | C17 | 1.406031 |
| C16 | H31 | 1.076453 |
| C17 | H32 | 1.079421 |
| C17 | N18 | 1.326372 |
Solvation input
| CPCM Dielectric | -0.05977938690154Eh |
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 | -764.69204051905763 | Eh |
| Nuclear Repulsion | 1196.70036329000618 | Eh |
| Electronic Energy | -1961.33263028326178 | Eh |
| One Electron Energy | -3410.87515085441873 | Eh |
| Two Electron Energy | 1449.54252057115696 | Eh |
| Potential Energy | -1526.16541311672609 | Eh |
| Kinetic Energy | 761.47337259766846 | Eh |
| Virial Ratio | 2.00422689490823 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.339883895 | 1.869680180 | -7.470203714 |
| y | -0.567780121 | -0.731458179 | -1.299238300 |
| z | -0.970637651 | -1.541372209 | -2.512009860 |
| μ [Debye] | 20.302929901 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -764.69204052 | Eh |
| Dispersion correction | -0.00163291 | Eh |
| Final Single Point Energy | -764.69367343 | Eh |
| CPCM Dielectric | -0.05977939 | Eh |
| Nuclear Repulsion | 1196.70036329 | Eh |
Report data
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