GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-16-nebtsh-ccnv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492523 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C16H38N5Ta |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ta1 | N4 | 2.023385 |
| Ta1 | N2 | 2.007472 |
| Ta1 | N3 | 2.031640 |
| Ta1 | N6 | 2.103462 |
| Ta1 | N5 | 2.150740 |
| N2 | C11 | 1.443543 |
| N2 | C7 | 1.441868 |
| N3 | C16 | 1.447568 |
| N3 | C20 | 1.436690 |
| N4 | C28 | 1.446288 |
| N4 | C23 | 1.441811 |
| N5 | C31 | 1.445041 |
| N5 | C52 | 1.355152 |
| N6 | C45 | 1.447005 |
| N6 | C52 | 1.365480 |
| C7 | H10 | 1.108012 |
| C7 | H9 | 1.097428 |
| C7 | H8 | 1.108031 |
| C11 | H13 | 1.108055 |
| C11 | H14 | 1.107643 |
| C11 | H12 | 1.099164 |
| H15 | C16 | 1.099491 |
| C16 | H17 | 1.108357 |
| C16 | H18 | 1.107542 |
| H19 | C20 | 1.108424 |
| C20 | H21 | 1.108120 |
| C20 | H22 | 1.096094 |
| C23 | H25 | 1.095182 |
| C23 | H24 | 1.108391 |
| C23 | H26 | 1.107727 |
| H27 | C28 | 1.108284 |
| C28 | H29 | 1.107702 |
| C28 | H30 | 1.098402 |
| C31 | C37 | 1.525755 |
| C31 | H32 | 1.112609 |
| C31 | C33 | 1.524495 |
| C33 | H34 | 1.097508 |
| C33 | H35 | 1.100671 |
| C33 | H36 | 1.101230 |
| C37 | H39 | 1.099079 |
| C37 | H38 | 1.100071 |
| C37 | H40 | 1.101897 |
| H41 | C42 | 1.100956 |
| C42 | H43 | 1.100586 |
| C42 | H44 | 1.097986 |
| C42 | C45 | 1.527665 |
| C45 | C47 | 1.530341 |
| C45 | H46 | 1.103597 |
| C47 | H49 | 1.101734 |
| C47 | H48 | 1.098799 |
| C47 | H50 | 1.101075 |
| H51 | C52 | 1.098298 |
| C53 | H55 | 1.096194 |
| C53 | C56 | 1.392197 |
| C53 | H54 | 1.091898 |
| C56 | C58 | 1.392314 |
| C56 | H57 | 1.097098 |
| C58 | H59 | 1.094084 |
| C58 | H60 | 1.093865 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -961.62339901 | Eh |
| Nuclear Repulsion | 2336.49044156 | Eh |
| Electronic Energy | -3298.11384057 | Eh |
| One Electron Energy | -5969.11768559 | Eh |
| Two Electron Energy | 2671.00384502 | Eh |
| Potential Energy | -1875.16760819 | Eh |
| Kinetic Energy | 913.54420918 | Eh |
| Virial Ratio | 2.05262930 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -74.77969 | 75.27754 | 0.49785 |
| y | 38.81472 | -39.18753 | -0.37281 |
| z | 16.15030 | -15.41964 | 0.73066 |
| μ [Debye] | 2.43895 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -961.62339901 | Eh |
| Dispersion correction | -0.07998836 | Eh |
| Final Single Point Energy | -961.71901584 | Eh |
| Nuclear Repulsion | 2336.49044156 | Eh |
| Zero point vibrational energy | 0.53246237 | Eh |
| Total enthalpy | -961.13702792 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04971295 | Eh |
| Rotational entropy | 0.0163608 | Eh |
| Translational entropy | 0.02109714 | Eh |
| Final entropy | 0.08717089 | Eh |
| Final Gibbs free energy | -961.22419881 | Eh |
Report data
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