GENERAL INFO
| Title: | 2aa_T1_Opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485539 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C6H9NO |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.228754 |
| C2 | N3 | 1.343721 |
| C2 | C8 | 1.526621 |
| N3 | H9 | 1.011368 |
| N3 | C4 | 1.471295 |
| C4 | H11 | 1.096377 |
| C4 | H10 | 1.090774 |
| C4 | C5 | 1.497605 |
| C5 | C6 | 1.493015 |
| C5 | C7 | 1.460582 |
| C6 | H13 | 1.091096 |
| C6 | H14 | 1.090833 |
| C6 | H12 | 1.099430 |
| C7 | H15 | 1.084599 |
| C7 | C8 | 1.492569 |
| C8 | H17 | 1.088797 |
| C8 | H16 | 1.097983 |
Solvation input
| CPCM Dielectric | -0.01714383726844Eh |
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 | -363.91833827255653 | Eh |
| Nuclear Repulsion | 369.55210998310417 | Eh |
| Electronic Energy | -733.45330265009557 | Eh |
| One Electron Energy | -1224.58654881425809 | Eh |
| Two Electron Energy | 491.13324616416253 | Eh |
| Potential Energy | -726.21883457795843 | Eh |
| Kinetic Energy | 362.30049630540191 | Eh |
| Virial Ratio | 2.00446546991697 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.753979207 | 5.733695727 | -2.020283480 |
| y | -0.520655169 | 1.110412058 | 0.589756888 |
| z | -0.031935863 | 0.471901878 | 0.439966015 |
| μ [Debye] | 5.465119059 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -363.91833827 | Eh |
| Dispersion correction | -0.00040934 | Eh |
| Final Single Point Energy | -363.92003678 | Eh |
| CPCM Dielectric | -0.01714384 | Eh |
| Nuclear Repulsion | 369.55210998 | Eh |
| Zero point vibrational energy | 0.14062405 | Eh |
| <S^2> | 2.007 | (expected value: 2) |
| Total enthalpy | -363.77012478 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.00949231 | Eh |
| Rotational entropy | 0.01331936 | Eh |
| Translational entropy | 0.01902088 | Eh |
| Final entropy | 0.04286984 | Eh |
| Final Gibbs free energy | -363.81299462 | Eh |
Report data
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