GENERAL INFO
| Title: | /CCSD(T)/TRA TRA_Conformer4_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485233 |
| 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 | C2 | 1.393010 |
| C1 | C6 | 1.378554 |
| C1 | H7 | 1.081476 |
| C2 | C3 | 1.393818 |
| C2 | O11 | 1.346922 |
| C3 | C4 | 1.394412 |
| C3 | H8 | 1.079608 |
| C4 | C5 | 1.387899 |
| C4 | C16 | 1.527893 |
| C5 | C6 | 1.389769 |
| C5 | H9 | 1.082747 |
| C6 | H10 | 1.082306 |
| O11 | C12 | 1.410728 |
| C12 | H15 | 1.093057 |
| C12 | H13 | 1.094562 |
| C12 | H14 | 1.085914 |
| C16 | C18 | 1.549440 |
| C16 | C17 | 1.532484 |
| C16 | O31 | 1.441012 |
| C17 | H21 | 1.094266 |
| C17 | C19 | 1.525136 |
| C17 | H20 | 1.091765 |
| C18 | H23 | 1.093590 |
| C18 | C33 | 1.528940 |
| C18 | C22 | 1.531071 |
| C19 | H26 | 1.093209 |
| C19 | H25 | 1.090218 |
| C19 | C24 | 1.524296 |
| C22 | H27 | 1.092799 |
| C22 | H28 | 1.092783 |
| C22 | C24 | 1.525659 |
| C24 | H30 | 1.094713 |
| C24 | H29 | 1.090205 |
| O31 | H32 | 0.958408 |
| C33 | N36 | 1.511003 |
| C33 | H35 | 1.089860 |
| C33 | H34 | 1.087845 |
| N36 | C41 | 1.484704 |
| N36 | C37 | 1.485017 |
| N36 | H45 | 1.033516 |
| C37 | H40 | 1.088097 |
| C37 | H38 | 1.087405 |
| C37 | H39 | 1.087418 |
| C41 | H43 | 1.084748 |
| C41 | H42 | 1.087209 |
| C41 | H44 | 1.087970 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.30542730813841 | Eh |
| Nuclear Repulsion | 1606.17992813429510 | Eh |
| Electronic Energy | -2431.48535544243350 | Eh |
| One Electron Energy | -4295.97304655264452 | Eh |
| Two Electron Energy | 1864.48769111021102 | Eh |
| Potential Energy | -1649.99388639207837 | Eh |
| Kinetic Energy | 824.68845908393985 | Eh |
| Virial Ratio | 2.00074812278189 | |
| DLPNO-CCSD(T) CCSD Energy | -828.7736626 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.92034973 | |
| T1 diagnostic | 0.009371524 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.977490511 | -12.435205554 | 1.542284956 |
| y | -8.616422120 | 6.092687776 | -2.523734344 |
| z | -2.051727518 | 1.900094322 | -0.151633196 |
| μ [Debye] | 7.527701412 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.30542731 | Eh |
| Final Single Point Energy | -828.92034973 | Eh |
| Nuclear Repulsion | 1606.17992813 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.7736626 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.92034973 |
Report data
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