GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-16-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472406 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C16H38N5Ta |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ta1 | N4 | 2.003844 |
| Ta1 | N2 | 2.047274 |
| Ta1 | N3 | 2.016259 |
| Ta1 | N6 | 2.187922 |
| Ta1 | C53 | 2.333665 |
| Ta1 | N5 | 2.265491 |
| N2 | C11 | 1.442834 |
| N2 | C7 | 1.439635 |
| N3 | C16 | 1.444513 |
| N3 | C20 | 1.437570 |
| N4 | C28 | 1.444229 |
| N4 | C23 | 1.444684 |
| N5 | C31 | 1.445588 |
| N5 | C52 | 1.308897 |
| N6 | C45 | 1.451742 |
| N6 | C52 | 1.327735 |
| C7 | H10 | 1.108702 |
| C7 | H9 | 1.097757 |
| C7 | H8 | 1.108467 |
| C11 | H14 | 1.109011 |
| C11 | H12 | 1.099225 |
| C11 | H13 | 1.108445 |
| H15 | C16 | 1.098994 |
| C16 | H17 | 1.108452 |
| C16 | H18 | 1.107248 |
| H19 | C20 | 1.107989 |
| C20 | H21 | 1.108466 |
| C20 | H22 | 1.096717 |
| C23 | H25 | 1.097073 |
| C23 | H26 | 1.106926 |
| C23 | H24 | 1.107629 |
| H27 | C28 | 1.107948 |
| C28 | H30 | 1.098409 |
| C28 | H29 | 1.107264 |
| C31 | C37 | 1.522867 |
| C31 | H32 | 1.108544 |
| C31 | C33 | 1.524776 |
| C33 | H34 | 1.098129 |
| C33 | H35 | 1.100728 |
| C33 | H36 | 1.101394 |
| C37 | H40 | 1.102192 |
| C37 | H38 | 1.099691 |
| C37 | H39 | 1.099810 |
| H41 | C42 | 1.101098 |
| C42 | C45 | 1.526351 |
| C42 | H44 | 1.097661 |
| C42 | H43 | 1.101222 |
| C45 | H46 | 1.103459 |
| C45 | C47 | 1.528197 |
| C47 | H49 | 1.101720 |
| C47 | H50 | 1.100642 |
| C47 | H48 | 1.098957 |
| H51 | C52 | 1.100334 |
| C53 | H55 | 1.107848 |
| C53 | C56 | 1.462416 |
| C53 | H54 | 1.101159 |
| C56 | C58 | 1.345856 |
| C56 | H57 | 1.099056 |
| C58 | H59 | 1.095254 |
| C58 | H60 | 1.093226 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -961.65649175 | Eh |
| Nuclear Repulsion | 2357.18361278 | Eh |
| Electronic Energy | -3318.84010453 | Eh |
| One Electron Energy | -6010.60817566 | Eh |
| Two Electron Energy | 2691.76807113 | Eh |
| Potential Energy | -1875.37440854 | Eh |
| Kinetic Energy | 913.71791679 | Eh |
| Virial Ratio | 2.05246540 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -77.45064 | 77.86837 | 0.41773 |
| y | 45.07636 | -45.50127 | -0.42490 |
| z | 36.93185 | -35.99581 | 0.93604 |
| μ [Debye] | 2.82038 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -961.65649175 | Eh |
| Dispersion correction | -0.07776726 | Eh |
| Final Single Point Energy | -961.73813971 | Eh |
| Nuclear Repulsion | 2357.18361278 | Eh |
| Zero point vibrational energy | 0.53391279 | Eh |
| Total enthalpy | -961.17164539 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05142332 | Eh |
| Rotational entropy | 0.0163537 | Eh |
| Translational entropy | 0.02109714 | Eh |
| Final entropy | 0.08887416 | Eh |
| Final Gibbs free energy | -961.26051955 | Eh |
Report data
This HTML file
