GENERAL INFO
| Title: | IVav_T1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/480242 |
| 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 | 1.226085 |
| C2 | N3 | 1.420491 |
| C2 | C8 | 1.434051 |
| N3 | C4 | 1.363198 |
| N3 | N7 | 1.349431 |
| C4 | H19 | 1.075765 |
| C4 | C5 | 1.365234 |
| C5 | C6 | 1.415829 |
| C5 | H20 | 1.076198 |
| C6 | N7 | 1.315806 |
| C6 | H21 | 1.079249 |
| C8 | C11 | 1.465365 |
| C8 | C9 | 1.496831 |
| C9 | H22 | 1.091246 |
| C9 | H23 | 1.092023 |
| C9 | C10 | 1.545932 |
| C10 | H24 | 1.089105 |
| C10 | H25 | 1.090856 |
| C10 | C12 | 1.516681 |
| C11 | H32 | 1.080331 |
| C11 | C13 | 1.562445 |
| C11 | C12 | 1.495414 |
| C12 | H27 | 1.081608 |
| C12 | C13 | 1.526989 |
| C13 | C18 | 1.470837 |
| C13 | C14 | 1.469592 |
| C14 | H28 | 1.081551 |
| C14 | C15 | 1.364006 |
| C15 | H29 | 1.083416 |
| C15 | C16 | 1.408744 |
| C16 | H30 | 1.080875 |
| C16 | C17 | 1.414466 |
| C17 | H31 | 1.083281 |
| C17 | C18 | 1.358718 |
| C18 | H26 | 1.084135 |
Solvation input
| CPCM Dielectric | -0.01749839294346Eh |
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 | -764.49436032385506 | Eh |
| Nuclear Repulsion | 1233.81631999307410 | Eh |
| Electronic Energy | -1998.29318695628581 | Eh |
| One Electron Energy | -3484.35514490862988 | Eh |
| Two Electron Energy | 1486.06195795234407 | Eh |
| Potential Energy | -1525.30417412424435 | Eh |
| Kinetic Energy | 760.80981380038929 | Eh |
| Virial Ratio | 2.00484292717658 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.610383150 | 6.593174583 | -0.017208568 |
| y | -3.006830966 | 1.972352819 | -1.034478147 |
| z | -4.660034902 | 3.959799280 | -0.700235622 |
| μ [Debye] | 3.175489206 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -764.49436032 | Eh |
| Dispersion correction | -0.00173152 | Eh |
| Final Single Point Energy | -764.60020817 | Eh |
| CPCM Dielectric | -0.01749839 | Eh |
| Nuclear Repulsion | 1233.81631999 | Eh |
| Zero point vibrational energy | 0.25829795 | Eh |
| <S^2> | 2.035 | (expected value: 2) |
| Total enthalpy | -764.32668065 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.01969293 | Eh |
| Rotational entropy | 0.01571118 | Eh |
| Translational entropy | 0.02010102 | Eh |
| Final entropy | 0.05654242 | Eh |
| Final Gibbs free energy | -764.38322307 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.226085 |
| C2 | N3 | 1.420491 |
| C2 | C8 | 1.434051 |
| N3 | C4 | 1.363198 |
| N3 | N7 | 1.349431 |
| C4 | H19 | 1.075765 |
| C4 | C5 | 1.365234 |
| C5 | C6 | 1.415829 |
| C5 | H20 | 1.076198 |
| C6 | N7 | 1.315806 |
| C6 | H21 | 1.079249 |
| C8 | C11 | 1.465365 |
| C8 | C9 | 1.496831 |
| C9 | H22 | 1.091246 |
| C9 | H23 | 1.092023 |
| C9 | C10 | 1.545932 |
| C10 | H24 | 1.089105 |
| C10 | H25 | 1.090856 |
| C10 | C12 | 1.516681 |
| C11 | H32 | 1.080331 |
| C11 | C13 | 1.562445 |
| C11 | C12 | 1.495414 |
| C12 | H27 | 1.081608 |
| C12 | C13 | 1.526989 |
| C13 | C18 | 1.470837 |
| C13 | C14 | 1.469592 |
| C14 | H28 | 1.081551 |
| C14 | C15 | 1.364006 |
| C15 | H29 | 1.083416 |
| C15 | C16 | 1.408744 |
| C16 | H30 | 1.080875 |
| C16 | C17 | 1.414466 |
| C17 | H31 | 1.083281 |
| C17 | C18 | 1.358718 |
| C18 | H26 | 1.084135 |
Solvation input
| CPCM Dielectric | -0.01737487174525Eh |
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 | -764.66327385053046 | Eh |
| Nuclear Repulsion | 1244.32485372382894 | Eh |
| Electronic Energy | -2008.97075281071579 | Eh |
| One Electron Energy | -3505.69050207232294 | Eh |
| Two Electron Energy | 1496.71974926160715 | Eh |
| Potential Energy | -1526.15848287536528 | Eh |
| Kinetic Energy | 761.49520902483482 | Eh |
| Virial Ratio | 2.00416032141522 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.610383150 | 6.600454078 | -0.009929073 |
| y | -3.006830966 | 1.952375965 | -1.054455001 |
| z | -4.660034902 | 3.948518748 | -0.711516155 |
| μ [Debye] | 3.233412008 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -764.66327385 | Eh |
| Dispersion correction | -0.00173152 | Eh |
| Final Single Point Energy | -764.66500537 | Eh |
| CPCM Dielectric | -0.01737487 | Eh |
| Nuclear Repulsion | 1244.32485372 | Eh |
| <S^2> | 2.036 | (expected value: 2) |
Report data
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