GENERAL INFO
| Title: | /CCSD(T)/ODV ODV_Conformer8_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485225 |
| 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 | C6 | 1.516542 |
| C1 | H2 | 1.093304 |
| C1 | C16 | 1.551844 |
| C1 | C3 | 1.531488 |
| C3 | H4 | 1.088053 |
| C3 | N36 | 1.506375 |
| C3 | H5 | 1.090232 |
| C6 | C7 | 1.395928 |
| C6 | C8 | 1.391407 |
| C7 | H10 | 1.083801 |
| C7 | C9 | 1.383335 |
| C8 | H12 | 1.084612 |
| C8 | C11 | 1.386117 |
| C9 | C13 | 1.392606 |
| C9 | H14 | 1.082572 |
| C11 | C13 | 1.391540 |
| C11 | H15 | 1.084805 |
| C13 | O34 | 1.354079 |
| C16 | C17 | 1.538066 |
| C16 | O32 | 1.459827 |
| C16 | C18 | 1.534653 |
| C17 | H21 | 1.095090 |
| C17 | C19 | 1.527405 |
| C17 | H20 | 1.090774 |
| C18 | C22 | 1.527802 |
| C18 | H24 | 1.093828 |
| C18 | H23 | 1.091117 |
| C19 | H26 | 1.091808 |
| C19 | H27 | 1.090874 |
| C19 | C25 | 1.538362 |
| C22 | H29 | 1.095907 |
| C22 | H28 | 1.090736 |
| C22 | C25 | 1.539162 |
| C25 | H31 | 1.091855 |
| C25 | H30 | 1.092057 |
| O32 | H33 | 0.960470 |
| O34 | H35 | 0.960457 |
| N36 | H45 | 1.037506 |
| N36 | C41 | 1.487273 |
| N36 | C37 | 1.485066 |
| C37 | H40 | 1.088196 |
| C37 | H39 | 1.088288 |
| C37 | H38 | 1.089268 |
| C41 | H43 | 1.088150 |
| C41 | H42 | 1.086289 |
| C41 | H44 | 1.089016 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.30837690798876 | Eh |
| Nuclear Repulsion | 1583.31834435154974 | Eh |
| Electronic Energy | -2408.62672125953850 | Eh |
| One Electron Energy | -4250.98220214296543 | Eh |
| Two Electron Energy | 1842.35548088342694 | Eh |
| Potential Energy | -1649.91546568499098 | Eh |
| Kinetic Energy | 824.60708877700233 | Eh |
| Virial Ratio | 2.00085045125191 | |
| DLPNO-CCSD(T) CCSD Energy | -828.7814771 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.92887817 | |
| T1 diagnostic | 0.009221650 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.025498185 | -15.024950478 | 3.000547708 |
| y | -0.339403295 | -1.908166462 | -2.247569757 |
| z | 1.222433560 | -1.518005534 | -0.295571974 |
| μ [Debye] | 9.558721648 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.30837691 | Eh |
| Final Single Point Energy | -828.92887817 | Eh |
| Nuclear Repulsion | 1583.31834435 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.7814771 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.92887817 |
Report data
This HTML file
