GENERAL INFO
| Title: | IIIav_T1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/480238 |
| 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 | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.239564 |
| C2 | N3 | 1.423445 |
| C2 | C8 | 1.412290 |
| N3 | C4 | 1.358771 |
| N3 | N7 | 1.347072 |
| C4 | H19 | 1.076108 |
| C4 | C5 | 1.369258 |
| C5 | C6 | 1.412564 |
| C5 | H20 | 1.076173 |
| C6 | N7 | 1.319428 |
| C6 | H21 | 1.079127 |
| C8 | C9 | 1.484397 |
| C8 | C11 | 1.498609 |
| C9 | H23 | 1.088104 |
| C9 | H22 | 1.099008 |
| C9 | C10 | 1.538064 |
| C10 | H24 | 1.090449 |
| C10 | H25 | 1.088370 |
| C10 | C12 | 1.548964 |
| C11 | H26 | 1.077767 |
| C11 | C12 | 1.488162 |
| C12 | H27 | 1.093032 |
| C12 | C13 | 1.524111 |
| C13 | C18 | 1.394512 |
| C13 | C14 | 1.394158 |
| C14 | C15 | 1.390676 |
| C14 | H28 | 1.084735 |
| C15 | C16 | 1.388506 |
| C15 | H29 | 1.082867 |
| C16 | H30 | 1.082562 |
| C16 | C17 | 1.390697 |
| C17 | H31 | 1.082914 |
| C17 | C18 | 1.388086 |
| C18 | H32 | 1.084454 |
Solvation input
| CPCM Dielectric | -0.01821878926274Eh |
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 | -764.57269229533983 | Eh |
| Nuclear Repulsion | 1211.00108846157514 | Eh |
| Electronic Energy | -1975.55556205028643 | Eh |
| One Electron Energy | -3439.06738518164548 | Eh |
| Two Electron Energy | 1463.51182313135905 | Eh |
| Potential Energy | -1525.69606884336326 | Eh |
| Kinetic Energy | 761.12337654802332 | Eh |
| Virial Ratio | 2.00453187466526 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.321033599 | 7.519020802 | -0.802012797 |
| y | -2.188745346 | 1.351129865 | -0.837615480 |
| z | -4.656613581 | 3.743022939 | -0.913590643 |
| μ [Debye] | 3.752465333 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -764.5726923 | Eh |
| Dispersion correction | -0.00166718 | Eh |
| Final Single Point Energy | -764.60161201 | Eh |
| CPCM Dielectric | -0.01821879 | Eh |
| Nuclear Repulsion | 1211.00108846 | Eh |
| Zero point vibrational energy | 0.25720792 | Eh |
| <S^2> | 2.015 | (expected value: 2) |
| Total enthalpy | -764.3282957 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.02214143 | Eh |
| Rotational entropy | 0.01582394 | Eh |
| Translational entropy | 0.02010102 | Eh |
| Final entropy | 0.05910368 | Eh |
| Final Gibbs free energy | -764.38739937 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.239564 |
| C2 | N3 | 1.423445 |
| C2 | C8 | 1.412290 |
| N3 | C4 | 1.358771 |
| N3 | N7 | 1.347072 |
| C4 | H19 | 1.076108 |
| C4 | C5 | 1.369258 |
| C5 | C6 | 1.412564 |
| C5 | H20 | 1.076173 |
| C6 | N7 | 1.319428 |
| C6 | H21 | 1.079127 |
| C8 | C9 | 1.484397 |
| C8 | C11 | 1.498609 |
| C9 | H23 | 1.088104 |
| C9 | H22 | 1.099008 |
| C9 | C10 | 1.538064 |
| C10 | H24 | 1.090449 |
| C10 | H25 | 1.088370 |
| C10 | C12 | 1.548964 |
| C11 | H26 | 1.077767 |
| C11 | C12 | 1.488162 |
| C12 | H27 | 1.093032 |
| C12 | C13 | 1.524111 |
| C13 | C18 | 1.394512 |
| C13 | C14 | 1.394158 |
| C14 | C15 | 1.390676 |
| C14 | H28 | 1.084735 |
| C15 | C16 | 1.388506 |
| C15 | H29 | 1.082867 |
| C16 | H30 | 1.082562 |
| C16 | C17 | 1.390697 |
| C17 | H31 | 1.082914 |
| C17 | C18 | 1.388086 |
| C18 | H32 | 1.084454 |
Solvation input
| CPCM Dielectric | -0.01766304324466Eh |
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 | -764.66482718380223 | Eh |
| Nuclear Repulsion | 1207.77076103753234 | Eh |
| Electronic Energy | -1972.41792699855750 | Eh |
| One Electron Energy | -3432.52219467441319 | Eh |
| Two Electron Energy | 1460.10426767585568 | Eh |
| Potential Energy | -1526.16712465180399 | Eh |
| Kinetic Energy | 761.50229746800164 | Eh |
| Virial Ratio | 2.00415301401758 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.321033599 | 7.513866237 | -0.807167362 |
| y | -2.188745346 | 1.333688310 | -0.855057035 |
| z | -4.656613581 | 3.726758206 | -0.929855375 |
| μ [Debye] | 3.810385552 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -764.66482718 | Eh |
| Dispersion correction | -0.00166718 | Eh |
| Final Single Point Energy | -764.66649437 | Eh |
| CPCM Dielectric | -0.01766304 | Eh |
| Nuclear Repulsion | 1207.77076104 | Eh |
| <S^2> | 2.015 | (expected value: 2) |
Report data
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