GENERAL INFO
| Title: | MECP-3av_mecpopt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/480247 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C15H14N2O |
| Calculation type: | Geometry optimization |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.250855 |
| C2 | N3 | 1.448377 |
| C2 | C8 | 1.381533 |
| N3 | C4 | 1.354515 |
| N3 | N7 | 1.344208 |
| C4 | H20 | 1.075734 |
| C4 | C5 | 1.372585 |
| C5 | H21 | 1.076371 |
| C5 | C6 | 1.409659 |
| C6 | H32 | 1.079351 |
| C6 | N7 | 1.322605 |
| C8 | C9 | 1.508132 |
| C8 | C11 | 1.501731 |
| C9 | H22 | 1.094360 |
| C9 | H23 | 1.088145 |
| C9 | C10 | 1.538962 |
| C10 | H24 | 1.105066 |
| C10 | C12 | 1.455978 |
| C10 | H25 | 1.094668 |
| C11 | C12 | 1.461437 |
| C11 | C13 | 1.554065 |
| C11 | H27 | 1.093362 |
| C12 | H29 | 1.084416 |
| C13 | C18 | 1.392078 |
| C13 | C14 | 1.395146 |
| C14 | C15 | 1.386122 |
| C14 | H19 | 1.084262 |
| C15 | C16 | 1.391894 |
| C15 | H30 | 1.082533 |
| C16 | H31 | 1.082529 |
| C16 | C17 | 1.388973 |
| C17 | C18 | 1.389686 |
| C17 | H26 | 1.082516 |
| C18 | H28 | 1.082933 |
Solvation input
| CPCM Dielectric | -0.01678894518799Eh |
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 | -764.59537210386452 | Eh |
| Nuclear Repulsion | 1235.35060114244311 | Eh |
| Electronic Energy | -1999.92918593556919 | Eh |
| One Electron Energy | -3487.99345156193431 | Eh |
| Two Electron Energy | 1488.06426562636511 | Eh |
| Potential Energy | -1525.64988285719573 | Eh |
| Kinetic Energy | 761.05451075333121 | Eh |
| Virial Ratio | 2.00465257258252 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.285162056 | 7.032177387 | -0.252984669 |
| y | -4.616058593 | 3.450543000 | -1.165515593 |
| z | -1.130225002 | 0.863315919 | -0.266909084 |
| μ [Debye] | 3.106476808 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -764.5953721 | Eh |
| Dispersion correction | -0.00176939 | Eh |
| Final Single Point Energy | -764.60078101 | Eh |
| CPCM Dielectric | -0.01678895 | Eh |
| Nuclear Repulsion | 1235.35060114 | Eh |
| Zero point vibrational energy | 0.25361513 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -764.33317267 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.01757665 | Eh |
| Rotational entropy | 0.01574374 | Eh |
| Translational entropy | 0.02010102 | Eh |
| Final entropy | 0.05445869 | Eh |
| Final Gibbs free energy | -764.38763136 | Eh |
Report data
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