GENERAL INFO
| Title: | /DFT/TRA TRA_2IPA_Conformer1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485190 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | McLachlan, Dawson |
| Formula: | C19H34NO3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
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 | -1025.49403515796666 | Eh |
| Nuclear Repulsion | 2243.48375058987131 | Eh |
| Electronic Energy | -3268.97778972312699 | Eh |
| One Electron Energy | -5830.37915981240258 | Eh |
| Two Electron Energy | 2561.40137008927559 | Eh |
| Potential Energy | -2046.52214405671975 | Eh |
| Kinetic Energy | 1021.02810889875320 | Eh |
| Virial Ratio | 2.00437395035483 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.218624688 | 3.005980287 | -1.212644400 |
| y | 5.640383452 | -7.198482510 | -1.558099058 |
| z | 5.586158242 | -4.270333368 | 1.315824874 |
| μ [Debye] | 6.030853906 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 3877.792668254 | -3949.614290930 | -71.821622675 |
| yy | 2531.037156029 | -2610.647751820 | -79.610595790 |
| zz | 1169.142402600 | -1257.545603581 | -88.403200981 |
| xy | 21.299011422 | -14.273448710 | 7.025562712 |
| xz | -35.436260242 | 29.579392919 | -5.856867323 |
| yz | -33.900077231 | 30.818870059 | -3.081207172 |
| 1/3 trace | -79.94514 |
| Anisotropy | 22.043801 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1025.49403516 | Eh |
| Dispersion correction | -0.1176835 | Eh |
| Final Single Point Energy | -1025.61689623 | Eh |
| Nuclear Repulsion | 2243.48375059 | Eh |
| Zero point vibrational energy | 0.52069944 | Eh |
| Total enthalpy | -1025.06951114 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04063526 | Eh |
| Rotational entropy | 0.01652066 | Eh |
| Translational entropy | 0.02053829 | Eh |
| Final entropy | 0.07769421 | Eh |
| Final Gibbs free energy | -1025.14720536 | Eh |
Report data
This HTML file
