GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-15-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472405 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C11H29N4Ta |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ta1 | N2 | 1.997946 |
| Ta1 | N4 | 2.071718 |
| Ta1 | C11 | 2.234752 |
| Ta1 | N3 | 2.050089 |
| Ta1 | N5 | 2.002273 |
| N2 | C31 | 1.438344 |
| N2 | C35 | 1.439542 |
| N3 | C19 | 1.441344 |
| N3 | C15 | 1.440337 |
| N4 | C23 | 1.435109 |
| N4 | C27 | 1.448721 |
| N5 | C38 | 1.444451 |
| N5 | C43 | 1.446729 |
| C6 | H7 | 1.093365 |
| C6 | C9 | 1.346970 |
| C6 | H8 | 1.092714 |
| C9 | H10 | 1.098048 |
| C9 | C11 | 1.471764 |
| C11 | H13 | 1.097926 |
| C11 | H12 | 1.099233 |
| H14 | C15 | 1.109439 |
| C15 | H16 | 1.097689 |
| C15 | H17 | 1.109138 |
| H18 | C19 | 1.108166 |
| C19 | H21 | 1.100510 |
| C19 | H20 | 1.110531 |
| H22 | C23 | 1.110308 |
| C23 | H25 | 1.096563 |
| C23 | H24 | 1.110060 |
| H26 | C27 | 1.108771 |
| C27 | H29 | 1.100449 |
| C27 | H28 | 1.109175 |
| H30 | C31 | 1.098439 |
| C31 | H32 | 1.107713 |
| C31 | H33 | 1.109326 |
| H34 | C35 | 1.108664 |
| C35 | H36 | 1.100896 |
| C35 | H37 | 1.108174 |
| C38 | H39 | 1.108153 |
| C38 | H40 | 1.107782 |
| C38 | H41 | 1.098132 |
| H42 | C43 | 1.107335 |
| C43 | H44 | 1.108182 |
| C43 | H45 | 1.097168 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -711.39454979 | Eh |
| Nuclear Repulsion | 1448.99619870 | Eh |
| Electronic Energy | -2160.39074849 | Eh |
| One Electron Energy | -3861.99128826 | Eh |
| Two Electron Energy | 1701.60053976 | Eh |
| Potential Energy | -1377.67757741 | Eh |
| Kinetic Energy | 666.28302762 | Eh |
| Virial Ratio | 2.06770625 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.13880 | 2.02149 | -0.11731 |
| y | -18.66132 | 18.67805 | 0.01674 |
| z | -0.55611 | -0.13249 | -0.68860 |
| μ [Debye] | 1.77600 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -711.39454979 | Eh |
| Dispersion correction | -0.05428956 | Eh |
| Final Single Point Energy | -711.46643237 | Eh |
| Nuclear Repulsion | 1448.9961987 | Eh |
| Zero point vibrational energy | 0.39818475 | Eh |
| Total enthalpy | -711.04268405 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03906809 | Eh |
| Rotational entropy | 0.01555109 | Eh |
| Translational entropy | 0.02082868 | Eh |
| Final entropy | 0.07544786 | Eh |
| Final Gibbs free energy | -711.11813192 | Eh |
Report data
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