GENERAL INFO
| Title: | /PaperStructures/Solvation/dlpno/vacuum TS2NW |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/23358 |
| Program: | Orca 4.0.1.2 - RELEASE |
| Author: | Pérez-Soto, Raúl |
| Formula: | C15H30N2O2 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C7 | 1.459677 |
| C1 | C2 | 1.400052 |
| C1 | C6 | 1.399871 |
| C2 | C3 | 1.387270 |
| C2 | H8 | 1.080240 |
| C3 | C4 | 1.392409 |
| C3 | H31 | 1.081746 |
| C4 | C5 | 1.392135 |
| C4 | H10 | 1.081991 |
| C5 | C6 | 1.386668 |
| C5 | H30 | 1.081645 |
| C6 | H9 | 1.081728 |
| C7 | N11 | 1.288371 |
| C7 | H20 | 1.079543 |
| N11 | C12 | 1.460640 |
| N11 | H13 | 1.049981 |
| C12 | C14 | 1.524337 |
| C12 | H16 | 1.091931 |
| C12 | H15 | 1.089576 |
| C14 | C27 | 1.527698 |
| C14 | H18 | 1.093747 |
| C14 | H17 | 1.092543 |
| O19 | H23 | 1.188544 |
| O19 | H21 | 0.962112 |
| O22 | H23 | 1.248362 |
| O22 | H24 | 0.961201 |
| H25 | N49 | 1.033790 |
| H26 | N49 | 1.013747 |
| C27 | C32 | 1.526551 |
| C27 | H29 | 1.094011 |
| C27 | H28 | 1.093839 |
| C32 | H35 | 1.092576 |
| C32 | H34 | 1.092537 |
| C32 | H33 | 1.091540 |
| C36 | C39 | 1.524199 |
| C36 | N49 | 1.466716 |
| C36 | H38 | 1.098150 |
| C36 | H37 | 1.092720 |
| C39 | C42 | 1.527499 |
| C39 | H41 | 1.095814 |
| C39 | H40 | 1.094435 |
| C42 | C45 | 1.527059 |
| C42 | H44 | 1.094439 |
| C42 | H43 | 1.094108 |
| C45 | H47 | 1.092805 |
| C45 | H46 | 1.092755 |
| C45 | H48 | 1.091814 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -844.34689893 | Eh |
| Nuclear Repulsion | 1509.12943953 | Eh |
| Electronic Energy | -2353.47633846 | Eh |
| One Electron Energy | -4148.54207971 | Eh |
| Two Electron Energy | 1795.06574125 | Eh |
| Potential Energy | -1687.69293179 | Eh |
| Kinetic Energy | 843.34603286 | Eh |
| Virial Ratio | 2.00118678 | |
| DLPNO-CCSD(T) CCSD Energy | -847.96592868 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -848.11592544 | |
| T1 diagnostic | 0.010505575 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.55531 | 29.10933 | -0.44598 |
| y | -0.48485 | -0.69649 | -1.18134 |
| z | -5.27844 | 7.07352 | 1.79508 |
| μ [Debye] | 5.57853 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -844.34689893 | Eh |
| Nuclear Repulsion | 1509.12943953 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -847.96592868 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -848.11592544 |
Report data
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