GENERAL INFO
| Title: | 2av_S0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/480262 |
| 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 | 1.211417 |
| C2 | N14 | 1.412726 |
| C2 | C3 | 1.465919 |
| C3 | C13 | 1.513775 |
| C3 | C4 | 1.523277 |
| C3 | C6 | 1.554535 |
| C4 | C5 | 1.550056 |
| C4 | H19 | 1.087041 |
| C4 | H20 | 1.089944 |
| C5 | H22 | 1.088196 |
| C5 | C6 | 1.531711 |
| C5 | H21 | 1.090208 |
| C6 | C7 | 1.481909 |
| C6 | C13 | 1.479870 |
| C7 | C8 | 1.392372 |
| C7 | C12 | 1.394661 |
| C8 | H23 | 1.083560 |
| C8 | C9 | 1.389268 |
| C9 | C10 | 1.389778 |
| C9 | H24 | 1.082832 |
| C10 | H25 | 1.082604 |
| C10 | C11 | 1.391018 |
| C11 | C12 | 1.388046 |
| C11 | H26 | 1.082746 |
| C12 | H27 | 1.084738 |
| C13 | H29 | 1.084915 |
| C13 | H28 | 1.078092 |
| N14 | C15 | 1.367603 |
| N14 | N18 | 1.350496 |
| C15 | H30 | 1.075836 |
| C15 | C16 | 1.362033 |
| C16 | H31 | 1.076180 |
| C16 | C17 | 1.419329 |
| C17 | H32 | 1.079373 |
| C17 | N18 | 1.312782 |
Solvation input
| CPCM Dielectric | -0.01514883403706Eh |
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 | -764.67127695491070 | Eh |
| Nuclear Repulsion | 1288.23954136542443 | Eh |
| Electronic Energy | -2052.89566359827677 | Eh |
| One Electron Energy | -3594.01265033860955 | Eh |
| Two Electron Energy | 1541.11698674033278 | Eh |
| Potential Energy | -1525.63518643282805 | Eh |
| Kinetic Energy | 760.96390947791747 | Eh |
| Virial Ratio | 2.00487193601538 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.496773970 | 6.059426537 | -0.437347433 |
| y | -1.837356803 | 1.286832416 | -0.550524387 |
| z | 1.692785781 | -2.339416021 | -0.646630240 |
| μ [Debye] | 2.428023248 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -764.67127695 | Eh |
| Dispersion correction | -0.00197953 | Eh |
| Final Single Point Energy | -764.67325651 | Eh |
| CPCM Dielectric | -0.01514883 | Eh |
| Nuclear Repulsion | 1288.23954137 | Eh |
| Zero point vibrational energy | 0.2608855 | Eh |
| Total enthalpy | -764.39719377 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01968747 | Eh |
| Rotational entropy | 0.01555014 | Eh |
| Translational entropy | 0.02010102 | Eh |
| Final entropy | 0.05533863 | Eh |
| Final Gibbs free energy | -764.45253241 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.211417 |
| C2 | N14 | 1.412726 |
| C2 | C3 | 1.465919 |
| C3 | C13 | 1.513775 |
| C3 | C4 | 1.523277 |
| C3 | C6 | 1.554535 |
| C4 | C5 | 1.550056 |
| C4 | H19 | 1.087041 |
| C4 | H20 | 1.089944 |
| C5 | H22 | 1.088196 |
| C5 | C6 | 1.531711 |
| C5 | H21 | 1.090208 |
| C6 | C7 | 1.481909 |
| C6 | C13 | 1.479870 |
| C7 | C8 | 1.392372 |
| C7 | C12 | 1.394661 |
| C8 | H23 | 1.083560 |
| C8 | C9 | 1.389268 |
| C9 | C10 | 1.389778 |
| C9 | H24 | 1.082832 |
| C10 | H25 | 1.082604 |
| C10 | C11 | 1.391018 |
| C11 | C12 | 1.388046 |
| C11 | H26 | 1.082746 |
| C12 | H27 | 1.084738 |
| C13 | H29 | 1.084915 |
| C13 | H28 | 1.078092 |
| N14 | C15 | 1.367603 |
| N14 | N18 | 1.350496 |
| C15 | H30 | 1.075836 |
| C15 | C16 | 1.362033 |
| C16 | H31 | 1.076180 |
| C16 | C17 | 1.419329 |
| C17 | H32 | 1.079373 |
| C17 | N18 | 1.312782 |
Solvation input
| CPCM Dielectric | -0.01502439372463Eh |
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 | -764.73556884515449 | Eh |
| Nuclear Repulsion | 1288.22935065749198 | Eh |
| Electronic Energy | -2052.94989260644979 | Eh |
| One Electron Energy | -3593.85173154809263 | Eh |
| Two Electron Energy | 1540.90183894164306 | Eh |
| Potential Energy | -1526.29458339945063 | Eh |
| Kinetic Energy | 761.55901455429614 | Eh |
| Virial Ratio | 2.00417112033362 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.496773970 | 6.051352617 | -0.445421353 |
| y | -1.837356803 | 1.272695561 | -0.564661243 |
| z | 1.692785781 | -2.339862226 | -0.647076445 |
| μ [Debye] | 2.459050553 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -764.73556885 | Eh |
| Dispersion correction | -0.00197953 | Eh |
| Final Single Point Energy | -764.73754837 | Eh |
| CPCM Dielectric | -0.01502439 | Eh |
| Nuclear Repulsion | 1288.22935066 | Eh |
Report data
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