GENERAL INFO
| Title: | /high-field_ESIneg MethylRed_C10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495217 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C15H14N3O2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C20 | 1.241934 |
| O2 | C20 | 1.247191 |
| N3 | C6 | 1.412448 |
| N3 | C12 | 1.440511 |
| N3 | C13 | 1.448679 |
| N4 | C9 | 1.423403 |
| N4 | N5 | 1.234245 |
| N5 | C14 | 1.419999 |
| C6 | C8 | 1.402187 |
| C6 | C7 | 1.394428 |
| C7 | H21 | 1.080921 |
| C7 | C10 | 1.389553 |
| C8 | C11 | 1.377992 |
| C8 | H22 | 1.082373 |
| C9 | C11 | 1.394866 |
| C9 | C10 | 1.380955 |
| C10 | H23 | 1.083400 |
| C11 | H24 | 1.085549 |
| C12 | H25 | 1.090954 |
| C12 | H26 | 1.089684 |
| C12 | H27 | 1.102528 |
| C13 | H29 | 1.101308 |
| C13 | H30 | 1.085953 |
| C13 | H28 | 1.091546 |
| C14 | C16 | 1.390751 |
| C14 | C15 | 1.396149 |
| C15 | C17 | 1.388934 |
| C15 | C20 | 1.548852 |
| C16 | H31 | 1.082975 |
| C16 | C18 | 1.385028 |
| C17 | H32 | 1.083019 |
| C17 | C19 | 1.387126 |
| C18 | H33 | 1.084097 |
| C18 | C19 | 1.388324 |
| C19 | H34 | 1.084418 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -894.77257357031988 | Eh |
| Nuclear Repulsion | 1417.87919584291490 | Eh |
| Electronic Energy | -2312.65177036089153 | Eh |
| One Electron Energy | -4049.07943645253954 | Eh |
| Two Electron Energy | 1736.42766609164823 | Eh |
| Potential Energy | -1785.93700687640967 | Eh |
| Kinetic Energy | 891.16443330608968 | Eh |
| Virial Ratio | 2.00404879293807 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.891764948 | -21.094179855 | 4.797585093 |
| y | -2.811140637 | 1.164346054 | -1.646794582 |
| z | -2.733201576 | 0.424229255 | -2.308972321 |
| μ [Debye] | 14.165846010 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -894.77257357 | Eh |
| Dispersion correction | -0.01331412 | Eh |
| Final Single Point Energy | -894.82314112 | Eh |
| Nuclear Repulsion | 1417.87919584 | Eh |
| Zero point vibrational energy | 0.26754438 | Eh |
| Total enthalpy | -894.5371166 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02600977 | Eh |
| Rotational entropy | 0.01627841 | Eh |
| Translational entropy | 0.02026899 | Eh |
| Final entropy | 0.06255717 | Eh |
| Final Gibbs free energy | -894.59967377 | Eh |
Report data
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