GENERAL INFO
| Title: | /CCSD(T)/TRA TRA_Conformer6_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485235 |
| 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 | 1.394307 |
| C1 | C6 | 1.385827 |
| C1 | H7 | 1.080111 |
| C2 | C3 | 1.394866 |
| C2 | O11 | 1.342839 |
| C3 | C4 | 1.388607 |
| C3 | H8 | 1.083204 |
| C4 | C5 | 1.396698 |
| C4 | C16 | 1.533740 |
| C5 | H9 | 1.080669 |
| C5 | C6 | 1.388219 |
| C6 | H10 | 1.082668 |
| O11 | C12 | 1.418085 |
| C12 | H14 | 1.091861 |
| C12 | H13 | 1.085620 |
| C12 | H15 | 1.092514 |
| C16 | C17 | 1.534876 |
| C16 | O31 | 1.418650 |
| C16 | C18 | 1.553239 |
| C17 | H21 | 1.094258 |
| C17 | C19 | 1.523463 |
| C17 | H20 | 1.092011 |
| C18 | C33 | 1.526962 |
| C18 | H23 | 1.093313 |
| C18 | C22 | 1.534532 |
| C19 | H25 | 1.090281 |
| C19 | H26 | 1.092920 |
| C19 | C24 | 1.522717 |
| C22 | H27 | 1.092442 |
| C22 | H28 | 1.093176 |
| C22 | C24 | 1.523535 |
| C24 | H29 | 1.090265 |
| C24 | H30 | 1.095097 |
| O31 | H32 | 0.957886 |
| C33 | H34 | 1.090650 |
| C33 | H35 | 1.088663 |
| C33 | N36 | 1.505422 |
| N36 | C41 | 1.484033 |
| N36 | C37 | 1.483539 |
| N36 | H45 | 1.027875 |
| C37 | H38 | 1.085268 |
| C37 | H40 | 1.088010 |
| C37 | H39 | 1.086894 |
| C41 | H42 | 1.086835 |
| C41 | H43 | 1.087965 |
| C41 | H44 | 1.087039 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -825.30810828060044 | Eh |
| Nuclear Repulsion | 1608.03131118236274 | Eh |
| Electronic Energy | -2433.33941946296318 | Eh |
| One Electron Energy | -4299.77459523327343 | Eh |
| Two Electron Energy | 1866.43517577031025 | Eh |
| Potential Energy | -1649.99662227024533 | Eh |
| Kinetic Energy | 824.68851398964489 | Eh |
| Virial Ratio | 2.00075130704556 | |
| DLPNO-CCSD(T) CCSD Energy | -828.77559407 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.9225821 | |
| T1 diagnostic | 0.009351232 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.213341894 | -7.286772031 | -0.073430137 |
| y | -6.168239317 | 3.685497222 | -2.482742095 |
| z | 5.091735956 | -4.792661066 | 0.299074890 |
| μ [Debye] | 6.358990402 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -825.30810828 | Eh |
| Final Single Point Energy | -828.9225821 | Eh |
| Nuclear Repulsion | 1608.03131118 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -828.77559407 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -828.9225821 |
Report data
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