GENERAL INFO
| Title: | SP_EFEIref_dmnome |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/120483 |
| Program: | Orca 6.1.x - STABLE |
| Author: | García-Padilla, Eduardo |
| Formula: | C16H18NO |
| Calculation type: | Geometry optimization |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C12 | 1.435083 |
| C1 | C2 | 1.429852 |
| C1 | H35 | 1.095446 |
| C2 | C3 | 1.424129 |
| C2 | C4 | 1.425532 |
| C3 | C5 | 1.387319 |
| C3 | H6 | 1.089511 |
| C4 | H8 | 1.094070 |
| C4 | C7 | 1.384117 |
| C5 | C9 | 1.421191 |
| C5 | H10 | 1.089573 |
| C7 | H11 | 1.089498 |
| C7 | C9 | 1.422976 |
| C9 | N34 | 1.376056 |
| C12 | C13 | 1.420462 |
| C12 | C14 | 1.427476 |
| C13 | H16 | 1.089221 |
| C13 | C15 | 1.395435 |
| C14 | H18 | 1.093667 |
| C14 | C17 | 1.383703 |
| C15 | C19 | 1.404526 |
| C15 | H20 | 1.090355 |
| C17 | H21 | 1.092552 |
| C17 | C19 | 1.410273 |
| C19 | O36 | 1.357081 |
| C22 | H24 | 1.097052 |
| C22 | H23 | 1.106402 |
| C22 | N34 | 1.449705 |
| C22 | H25 | 1.104387 |
| C26 | H29 | 1.104332 |
| C26 | H27 | 1.097052 |
| C26 | N34 | 1.449765 |
| C26 | H28 | 1.106459 |
| C30 | H32 | 1.098106 |
| C30 | H31 | 1.104401 |
| C30 | O36 | 1.414667 |
| C30 | H33 | 1.104326 |
Solvation input
| CPCM Dielectric | -0.01101716094721Eh |
Parameters: |
|
| Epsilon | 3.9000 |
| Refrac | 1.4910 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| H | 1.3200 |
| N | 1.8600 |
| O | 1.8240 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -750.29326520191546 | Eh |
| Nuclear Repulsion | 1172.45160957814051 | Eh |
| Electronic Energy | -1922.73383669719601 | Eh |
| One Electron Energy | -3343.18058681119101 | Eh |
| Two Electron Energy | 1420.44675011399499 | Eh |
| Potential Energy | -1496.58778489577389 | Eh |
| Kinetic Energy | 746.29451969385855 | Eh |
| Virial Ratio | 2.00535813328724 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.532709860 | -0.400695855 | 0.132014005 |
| y | 12.478119157 | -10.986738734 | 1.491380422 |
| z | -6.810418008 | 5.660418411 | -1.149999597 |
| μ [Debye] | 4.798644237 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -750.2932652 | Eh |
| Dispersion correction | -0.07100414 | Eh |
| Final Single Point Energy | -750.36426934 | Eh |
| CPCM Dielectric | -0.01101716 | Eh |
| Nuclear Repulsion | 1172.45160958 | Eh |
| <S^2> | 0.778 | (expected value: 0.75) |
Report data
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