GENERAL INFO
| Title: | /PaperStructures/Solvation/dlpno/solution Hemiaminal |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/23353 |
| Program: | Orca 4.0.1.2 - RELEASE |
| Author: | Pérez-Soto, Raúl |
| Formula: | C11H17NO |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.393241 |
| C1 | C2 | 1.388910 |
| C1 | H22 | 1.082414 |
| C2 | C3 | 1.395242 |
| C2 | H7 | 1.083165 |
| C3 | C16 | 1.522014 |
| C3 | C4 | 1.392498 |
| C4 | C5 | 1.393028 |
| C4 | H8 | 1.081179 |
| C5 | C6 | 1.390175 |
| C5 | H23 | 1.082494 |
| C6 | H9 | 1.082202 |
| N10 | C11 | 1.463092 |
| N10 | C16 | 1.427940 |
| N10 | H14 | 1.013405 |
| C11 | C19 | 1.532096 |
| C11 | H13 | 1.094190 |
| C11 | H12 | 1.093569 |
| H15 | O18 | 0.966375 |
| C16 | O18 | 1.446721 |
| C16 | H17 | 1.095139 |
| C19 | C24 | 1.528245 |
| C19 | H21 | 1.095597 |
| C19 | H20 | 1.090505 |
| C24 | C27 | 1.527099 |
| C24 | H25 | 1.094820 |
| C24 | H26 | 1.094775 |
| C27 | H30 | 1.092782 |
| C27 | H28 | 1.092713 |
| C27 | H29 | 1.091998 |
Solvation input
| CPCM Dielectric | -0.01420238Eh |
Parameters: |
|
| Epsilon | 8.9300 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| H | 1.2000 |
| N | 1.8900 |
| O | 2.1140 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -555.96683013 | Eh |
| Nuclear Repulsion | 768.04086173 | Eh |
| Electronic Energy | -1324.00769186 | Eh |
| One Electron Energy | -2279.51701317 | Eh |
| Two Electron Energy | 955.50932131 | Eh |
| Potential Energy | -1111.19669574 | Eh |
| Kinetic Energy | 555.22986561 | Eh |
| Virial Ratio | 2.00132731 | |
| DLPNO-CCSD(T) CCSD Energy | -558.2994804 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -558.40107684 | |
| T1 diagnostic | 0.009162310 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.60288 | 18.82170 | 0.21883 |
| y | -0.56247 | 0.64133 | 0.07886 |
| z | -0.50434 | 0.85206 | 0.34772 |
| μ [Debye] | 1.06334 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -555.96683013 | Eh |
| Final Single Point Energy | -558.40107684 | |
| CPCM Dielectric | -0.01420238 | Eh |
| Nuclear Repulsion | 768.04086173 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -558.2994804 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -558.40107684 |
Report data
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