GENERAL INFO
| Title: | /PaperStructures/Solvation/dlpno/solution TS2N |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/23349 |
| Program: | Orca 4.0.1.2 - RELEASE |
| Author: | Pérez-Soto, Raúl |
| Formula: | C15H28N2O |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.392106 |
| C1 | C2 | 1.389363 |
| C1 | H31 | 1.082472 |
| C2 | C3 | 1.397945 |
| C2 | H7 | 1.083411 |
| C3 | C21 | 1.493819 |
| C3 | C4 | 1.396377 |
| C4 | C5 | 1.390460 |
| C4 | H8 | 1.080637 |
| C5 | C6 | 1.391742 |
| C5 | H32 | 1.082645 |
| C6 | H9 | 1.082171 |
| N10 | C12 | 1.457809 |
| N10 | C21 | 1.331995 |
| H11 | N16 | 1.041108 |
| C12 | C25 | 1.524972 |
| C12 | H13 | 1.100283 |
| C12 | H14 | 1.099628 |
| H15 | N16 | 1.175185 |
| N16 | C18 | 1.477776 |
| N16 | H24 | 1.015803 |
| H17 | O23 | 0.963370 |
| C18 | C28 | 1.522381 |
| C18 | H19 | 1.090434 |
| C18 | H20 | 1.089935 |
| C21 | H22 | 1.090877 |
| C25 | C33 | 1.527244 |
| C25 | H26 | 1.095366 |
| C25 | H27 | 1.094782 |
| C28 | C36 | 1.528113 |
| C28 | H29 | 1.094755 |
| C28 | H30 | 1.094190 |
| C33 | C43 | 1.527089 |
| C33 | H34 | 1.094650 |
| C33 | H35 | 1.094454 |
| C36 | C39 | 1.526850 |
| C36 | H37 | 1.094215 |
| C36 | H38 | 1.093909 |
| C39 | H41 | 1.092611 |
| C39 | H42 | 1.092434 |
| C39 | H40 | 1.091627 |
| C43 | H46 | 1.093003 |
| C43 | H45 | 1.092856 |
| C43 | H44 | 1.091970 |
Solvation input
| CPCM Dielectric | -0.02460543Eh |
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 | -768.29433092 | Eh |
| Nuclear Repulsion | 1334.43810807 | Eh |
| Electronic Energy | -2102.73243899 | Eh |
| One Electron Energy | -3695.48678168 | Eh |
| Two Electron Energy | 1592.75434268 | Eh |
| Potential Energy | -1535.59249055 | Eh |
| Kinetic Energy | 767.29815963 | Eh |
| Virial Ratio | 2.00129828 | |
| DLPNO-CCSD(T) CCSD Energy | -771.63510236 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -771.77923531 | |
| T1 diagnostic | 0.010535031 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.79748 | 24.87270 | 0.07523 |
| y | -13.43816 | 11.69184 | -1.74632 |
| z | -4.45769 | 3.47268 | -0.98501 |
| μ [Debye] | 5.09978 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -768.29433092 | Eh |
| Final Single Point Energy | -771.77923531 | |
| CPCM Dielectric | -0.02460543 | Eh |
| Nuclear Repulsion | 1334.43810807 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -771.63510236 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -771.77923531 |
Report data
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