GENERAL INFO
| Title: | /CCSD(T)/ODV ODV_Conformer1_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485221 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | McLachlan, Dawson |
| Formula: | C16H26NO2 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.532487 |
| C1 | C6 | 1.516985 |
| C1 | H2 | 1.093439 |
| C1 | C16 | 1.550784 |
| C3 | N36 | 1.506308 |
| C3 | H5 | 1.090224 |
| C3 | H4 | 1.087805 |
| C6 | C8 | 1.391160 |
| C6 | C7 | 1.395937 |
| C7 | H10 | 1.083977 |
| C7 | C9 | 1.383272 |
| C8 | H12 | 1.084879 |
| C8 | C11 | 1.386499 |
| C9 | C13 | 1.392757 |
| C9 | H14 | 1.082592 |
| C11 | C13 | 1.391518 |
| C11 | H15 | 1.084830 |
| C13 | O34 | 1.354393 |
| C16 | C18 | 1.529938 |
| C16 | O32 | 1.457053 |
| C16 | C17 | 1.529391 |
| C17 | H20 | 1.092057 |
| C17 | H21 | 1.093452 |
| C17 | C19 | 1.529527 |
| C18 | H24 | 1.094129 |
| C18 | C22 | 1.531038 |
| C18 | H23 | 1.091678 |
| C19 | H27 | 1.097906 |
| C19 | C25 | 1.527318 |
| C19 | H26 | 1.091355 |
| C22 | H29 | 1.097026 |
| C22 | H28 | 1.091541 |
| C22 | C25 | 1.527360 |
| C25 | H30 | 1.091599 |
| C25 | H31 | 1.095165 |
| O32 | H33 | 0.959781 |
| O34 | H35 | 0.960429 |
| N36 | H45 | 1.036566 |
| N36 | C37 | 1.485110 |
| N36 | C41 | 1.486889 |
| C37 | H40 | 1.088163 |
| C37 | H39 | 1.088273 |
| C37 | H38 | 1.089281 |
| C41 | H43 | 1.088146 |
| C41 | H42 | 1.086189 |
| C41 | H44 | 1.089054 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.32006804234175 | Eh |
| Nuclear Repulsion | 1568.59981237983015 | Eh |
| Electronic Energy | -2393.91988042217190 | Eh |
| One Electron Energy | -4221.52833178985929 | Eh |
| Two Electron Energy | 1827.60845136768739 | Eh |
| Potential Energy | -1649.93138768504673 | Eh |
| Kinetic Energy | 824.61131964270498 | Eh |
| Virial Ratio | 2.00085949390065 | |
| DLPNO-CCSD(T) CCSD Energy | -828.79024668 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.93732971 | |
| T1 diagnostic | 0.009225979 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.421163578 | -16.506591605 | 2.914571974 |
| y | 0.884115243 | -2.944255951 | -2.060140709 |
| z | 0.399547855 | -0.773247973 | -0.373700118 |
| μ [Debye] | 9.121677394 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.32006804 | Eh |
| Final Single Point Energy | -828.93732971 | Eh |
| Nuclear Repulsion | 1568.59981238 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.79024668 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.93732971 |
Report data
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