GENERAL INFO
| Title: | /CCSD(T)/ODV ODV_Conformer18_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485228 |
| 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 | 1.535345 |
| C1 | C6 | 1.518453 |
| C1 | H2 | 1.091035 |
| C1 | C16 | 1.567717 |
| C3 | N36 | 1.505809 |
| C3 | H5 | 1.090344 |
| C3 | H4 | 1.085827 |
| C6 | C7 | 1.396181 |
| C6 | C8 | 1.388770 |
| C7 | H10 | 1.085212 |
| C7 | C9 | 1.381814 |
| C8 | C11 | 1.388057 |
| C8 | H12 | 1.085508 |
| C9 | H14 | 1.082627 |
| C9 | C13 | 1.394382 |
| C11 | H15 | 1.084803 |
| C11 | C13 | 1.390631 |
| C13 | O34 | 1.354741 |
| C16 | C17 | 1.538936 |
| C16 | O32 | 1.450052 |
| C16 | C18 | 1.529516 |
| C17 | H21 | 1.095162 |
| C17 | C19 | 1.529872 |
| C17 | H20 | 1.094251 |
| C18 | C22 | 1.529540 |
| C18 | H23 | 1.088273 |
| C18 | H24 | 1.097734 |
| C19 | H27 | 1.091921 |
| C19 | C25 | 1.526731 |
| C19 | H26 | 1.095706 |
| C22 | H28 | 1.092747 |
| C22 | H29 | 1.091491 |
| C22 | C25 | 1.526511 |
| C25 | H30 | 1.095359 |
| C25 | H31 | 1.091665 |
| O32 | H33 | 0.960488 |
| O34 | H35 | 0.960399 |
| N36 | C41 | 1.486237 |
| N36 | C37 | 1.489155 |
| N36 | H45 | 1.026465 |
| C37 | H40 | 1.088810 |
| C37 | H38 | 1.088397 |
| C37 | H39 | 1.087714 |
| C41 | H43 | 1.086093 |
| C41 | H44 | 1.088314 |
| C41 | H42 | 1.088809 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.30907091621452 | Eh |
| Nuclear Repulsion | 1585.92908941498786 | Eh |
| Electronic Energy | -2411.23816033120238 | Eh |
| One Electron Energy | -4256.16559165850504 | Eh |
| Two Electron Energy | 1844.92743132730266 | Eh |
| Potential Energy | -1649.91553672957048 | Eh |
| Kinetic Energy | 824.60646581335595 | Eh |
| Virial Ratio | 2.00085204898577 | |
| DLPNO-CCSD(T) CCSD Energy | -828.78258938 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.92986032 | |
| T1 diagnostic | 0.009215891 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.566118113 | -16.449019914 | 3.117098199 |
| y | 1.378395300 | -3.242383919 | -1.863988619 |
| z | -5.952184149 | 4.934695018 | -1.017489131 |
| μ [Debye] | 9.587006668 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.30907092 | Eh |
| Final Single Point Energy | -828.92986032 | Eh |
| Nuclear Repulsion | 1585.92908941 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.78258938 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.92986032 |
Report data
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