GENERAL INFO
| Title: | /CCSD(T)/ODV ODV_Conformer24_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485229 |
| 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 | H2 | 1.093109 |
| C1 | C6 | 1.514679 |
| C1 | C3 | 1.529957 |
| C1 | C16 | 1.550510 |
| C3 | H5 | 1.088339 |
| C3 | N36 | 1.505432 |
| C3 | H4 | 1.087347 |
| C6 | C8 | 1.392548 |
| C6 | C7 | 1.399393 |
| C7 | H10 | 1.085225 |
| C7 | C9 | 1.384224 |
| C8 | H12 | 1.085153 |
| C8 | C11 | 1.387066 |
| C9 | C13 | 1.393871 |
| C9 | H14 | 1.082722 |
| C11 | C13 | 1.392128 |
| C11 | H15 | 1.084828 |
| C13 | O34 | 1.352352 |
| C16 | C18 | 1.533009 |
| C16 | O32 | 1.433078 |
| C16 | C17 | 1.532347 |
| C17 | H20 | 1.093685 |
| C17 | H21 | 1.093665 |
| C17 | C19 | 1.529240 |
| C18 | H24 | 1.093399 |
| C18 | C22 | 1.530705 |
| C18 | H23 | 1.092640 |
| C19 | C25 | 1.527366 |
| C19 | H27 | 1.096885 |
| C19 | H26 | 1.091669 |
| C22 | H29 | 1.096123 |
| C22 | H28 | 1.091776 |
| C22 | C25 | 1.527327 |
| C25 | H30 | 1.091769 |
| C25 | H31 | 1.095614 |
| O32 | H33 | 0.958985 |
| O34 | H35 | 0.960708 |
| N36 | C37 | 1.489913 |
| N36 | C41 | 1.488500 |
| N36 | H45 | 1.025027 |
| C37 | H40 | 1.088510 |
| C37 | H39 | 1.086027 |
| C37 | H38 | 1.087990 |
| C41 | H43 | 1.088561 |
| C41 | H44 | 1.087896 |
| C41 | H42 | 1.088149 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.31486355821653 | Eh |
| Nuclear Repulsion | 1573.58773649656814 | Eh |
| Electronic Energy | -2398.90260005478467 | Eh |
| One Electron Energy | -4231.39362435811472 | Eh |
| Two Electron Energy | 1832.49102430333005 | Eh |
| Potential Energy | -1649.92914365114962 | Eh |
| Kinetic Energy | 824.61428009293309 | Eh |
| Virial Ratio | 2.00084958929550 | |
| DLPNO-CCSD(T) CCSD Energy | -828.78480104 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.9318034 | |
| T1 diagnostic | 0.009166511 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.056698702 | -13.060991848 | 0.995706853 |
| y | 0.966684724 | -4.043160560 | -3.076475837 |
| z | 0.157070100 | -0.450033779 | -0.292963678 |
| μ [Debye] | 8.252808852 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.31486356 | Eh |
| Final Single Point Energy | -828.9318034 | Eh |
| Nuclear Repulsion | 1573.5877365 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.78480104 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.9318034 |
Report data
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