GENERAL INFO
| Title: | /CCSD(T)/TRA TRA_2IPA_Conformer1_CCSD(T) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485192 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | McLachlan, Dawson |
| Formula: | C19H34NO3 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.388983 |
| C1 | H7 | 1.080610 |
| C1 | C6 | 1.392648 |
| C2 | O11 | 1.355464 |
| C2 | C3 | 1.398782 |
| C3 | C4 | 1.383953 |
| C3 | H8 | 1.081601 |
| C4 | C5 | 1.398519 |
| C4 | C16 | 1.527201 |
| C5 | C6 | 1.383103 |
| C5 | H9 | 1.083058 |
| C6 | H10 | 1.083644 |
| O11 | C12 | 1.421968 |
| C12 | H13 | 1.093337 |
| C12 | H15 | 1.087313 |
| C12 | H14 | 1.093161 |
| C16 | C18 | 1.547652 |
| C16 | O31 | 1.434628 |
| C16 | C17 | 1.534822 |
| C17 | H21 | 1.092641 |
| C17 | C19 | 1.526397 |
| C17 | H20 | 1.092581 |
| C18 | C22 | 1.531849 |
| C18 | C33 | 1.530323 |
| C18 | H23 | 1.094096 |
| C19 | C24 | 1.526834 |
| C19 | H25 | 1.091788 |
| C19 | H26 | 1.093287 |
| C22 | H28 | 1.092514 |
| C22 | H27 | 1.094051 |
| C22 | C24 | 1.527699 |
| C24 | H29 | 1.091660 |
| C24 | H30 | 1.095773 |
| O31 | H32 | 0.979353 |
| C33 | N36 | 1.511401 |
| C33 | H35 | 1.090767 |
| C33 | H34 | 1.088315 |
| N36 | H45 | 1.042891 |
| N36 | C37 | 1.486913 |
| N36 | C41 | 1.486439 |
| C37 | H39 | 1.089324 |
| C37 | H38 | 1.088590 |
| C37 | H40 | 1.087461 |
| C41 | H44 | 1.088450 |
| C41 | H42 | 1.085035 |
| C41 | H43 | 1.089238 |
| O46 | H47 | 0.960298 |
| O46 | C48 | 1.446286 |
| C48 | C53 | 1.519069 |
| C48 | H57 | 1.091880 |
| C48 | C49 | 1.519257 |
| C49 | H52 | 1.090766 |
| C49 | H51 | 1.093871 |
| C49 | H50 | 1.091811 |
| C53 | H55 | 1.091288 |
| C53 | H56 | 1.091212 |
| C53 | H54 | 1.094286 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1018.52117813935183 | Eh |
| Nuclear Repulsion | 2232.14915883687627 | Eh |
| Electronic Energy | -3250.67033697622810 | Eh |
| One Electron Energy | -5806.15091050917090 | Eh |
| Two Electron Energy | 2555.48057353294280 | Eh |
| Potential Energy | -2036.16137852435304 | Eh |
| Kinetic Energy | 1017.64020038500109 | Eh |
| Virial Ratio | 2.00086570651790 | |
| DLPNO-CCSD(T) CCSD Energy | -1022.81817863 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1022.99467394 | |
| T1 diagnostic | 0.009254230 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.218622916 | 2.956371077 | -1.262251839 |
| y | 5.640384878 | -7.255825054 | -1.615440176 |
| z | 5.586157004 | -4.312699648 | 1.273457356 |
| μ [Debye] | 6.134438879 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1018.52117814 | Eh |
| Final Single Point Energy | -1022.99467395 | Eh |
| Nuclear Repulsion | 2232.14915884 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1022.81817863 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1022.99467394 |
Report data
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