GENERAL INFO
| Title: | /SupportingStructures/Benchmark/dlpno_ccpV5Z TS2N |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/23209 |
| 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 | 1.400557 |
| C1 | C2 | 1.394684 |
| C1 | H31 | 1.086402 |
| C2 | C3 | 1.406293 |
| C2 | H7 | 1.086894 |
| C3 | C21 | 1.476037 |
| C3 | C4 | 1.405546 |
| C4 | C5 | 1.396712 |
| C4 | H8 | 1.085060 |
| C5 | C6 | 1.399204 |
| C5 | H32 | 1.086556 |
| C6 | H9 | 1.086426 |
| N10 | C12 | 1.465293 |
| N10 | C21 | 1.309123 |
| N10 | H15 | 1.262210 |
| H11 | N16 | 1.054178 |
| C12 | C25 | 1.528922 |
| C12 | H13 | 1.099945 |
| C12 | H14 | 1.098142 |
| H15 | N16 | 1.329066 |
| N16 | C18 | 1.475918 |
| N16 | H24 | 1.019144 |
| H17 | O23 | 0.967664 |
| C18 | C28 | 1.530565 |
| C18 | H19 | 1.096521 |
| C18 | H20 | 1.095543 |
| C21 | H22 | 1.088861 |
| C25 | C33 | 1.532773 |
| C25 | H26 | 1.099193 |
| C25 | H27 | 1.098778 |
| C28 | C36 | 1.533410 |
| C28 | H29 | 1.099684 |
| C28 | H30 | 1.098607 |
| C33 | C43 | 1.531852 |
| C33 | H34 | 1.098969 |
| C33 | H35 | 1.098865 |
| C36 | C39 | 1.532268 |
| C36 | H37 | 1.099096 |
| C36 | H38 | 1.098732 |
| C39 | H41 | 1.097146 |
| C39 | H42 | 1.096973 |
| C39 | H40 | 1.096273 |
| C43 | H46 | 1.097287 |
| C43 | H45 | 1.097201 |
| C43 | H44 | 1.096234 |
Solvation input
| CPCM Dielectric | -0.02666471Eh |
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 | -768.35092914 | Eh |
| Nuclear Repulsion | 1328.43833735 | Eh |
| Electronic Energy | -2096.78926649 | Eh |
| One Electron Energy | -3683.18696277 | Eh |
| Two Electron Energy | 1586.39769628 | Eh |
| Potential Energy | -1535.54050838 | Eh |
| Kinetic Energy | 767.18957924 | Eh |
| Virial Ratio | 2.00151377 | |
| DLPNO-CCSD(T) CCSD Energy | -771.91913152 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -772.08060753 | |
| T1 diagnostic | 0.011279383 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.57189 | 24.59240 | 0.02051 |
| y | -13.32685 | 13.34568 | 0.01883 |
| z | -4.43847 | 2.58694 | -1.85153 |
| μ [Debye] | 4.70675 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -768.35092914 | Eh |
| Final Single Point Energy | -772.08060753 | |
| CPCM Dielectric | -0.02666471 | Eh |
| Nuclear Repulsion | 1328.43833735 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -771.91913152 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -772.08060753 |
Report data
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