GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_freq reaction-15-nebts-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472480 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C11H29N4Ta |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ta1 | N5 | 2.081936 |
| Ta1 | C6 | 2.345609 |
| Ta1 | N4 | 2.106765 |
| Ta1 | N3 | 2.129888 |
| Ta1 | N2 | 1.991456 |
| N2 | C35 | 1.443470 |
| N2 | C31 | 1.531498 |
| N3 | C15 | 1.509010 |
| N3 | C19 | 1.430487 |
| N4 | C27 | 1.434557 |
| N4 | C23 | 1.433704 |
| N5 | C43 | 1.432081 |
| N5 | C38 | 1.478160 |
| C6 | H8 | 1.089209 |
| C6 | C9 | 1.434215 |
| C6 | H7 | 1.092017 |
| C9 | H10 | 1.100985 |
| C9 | C11 | 1.366588 |
| C11 | H12 | 1.109440 |
| C11 | H13 | 1.090326 |
| H14 | C15 | 1.102424 |
| C15 | H16 | 1.093382 |
| C15 | H17 | 1.096920 |
| H18 | C19 | 1.101929 |
| C19 | H21 | 1.091636 |
| C19 | H20 | 1.108606 |
| H22 | C23 | 1.104515 |
| C23 | H25 | 1.086318 |
| C23 | H24 | 1.117521 |
| H26 | C27 | 1.110294 |
| C27 | H28 | 1.128587 |
| C27 | H29 | 1.088090 |
| H30 | C31 | 1.101326 |
| C31 | H32 | 1.091819 |
| C31 | H33 | 1.096863 |
| H34 | C35 | 1.098804 |
| C35 | H37 | 1.098611 |
| C35 | H36 | 1.102866 |
| C38 | H41 | 1.093258 |
| C38 | H40 | 1.103098 |
| C38 | H39 | 1.097145 |
| H42 | C43 | 1.104552 |
| C43 | H44 | 1.124901 |
| C43 | H45 | 1.090198 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -711.29902994 | Eh |
| Nuclear Repulsion | 1439.20900471 | Eh |
| Electronic Energy | -2150.50803465 | Eh |
| One Electron Energy | -3842.30558525 | Eh |
| Two Electron Energy | 1691.79755060 | Eh |
| Potential Energy | -1377.47447722 | Eh |
| Kinetic Energy | 666.17544728 | Eh |
| Virial Ratio | 2.06773528 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.78315 | -0.45373 | 0.32942 |
| y | 15.86670 | -15.97854 | -0.11184 |
| z | -1.99620 | 1.45344 | -0.54276 |
| μ [Debye] | 1.63865 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -711.29902994 | Eh |
| Dispersion correction | -0.05506557 | Eh |
| Final Single Point Energy | -711.35409552 | Eh |
| Nuclear Repulsion | 1439.20900471 | Eh |
| Zero point vibrational energy | 0.39695229 | Eh |
| Total enthalpy | -710.93824198 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02582001 | Eh |
| Rotational entropy | 0.01551969 | Eh |
| Translational entropy | 0.02082868 | Eh |
| Final entropy | 0.06216837 | Eh |
| Final Gibbs free energy | -711.00041035 | Eh |
Report data
This HTML file
