GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-15-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472642 |
| 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 | N4 | 2.077181 |
| Ta1 | C9 | 2.459656 |
| Ta1 | N3 | 2.056486 |
| Ta1 | N2 | 2.023178 |
| Ta1 | N5 | 2.026299 |
| N2 | C35 | 1.440583 |
| N2 | C31 | 1.443420 |
| N3 | C19 | 1.441726 |
| N3 | C15 | 1.441968 |
| N4 | C27 | 1.453178 |
| N4 | C23 | 1.436869 |
| N5 | C38 | 1.440559 |
| N5 | C43 | 1.443067 |
| C6 | H7 | 1.091620 |
| C6 | H8 | 1.092771 |
| C6 | C9 | 1.399645 |
| C9 | C11 | 1.396358 |
| C9 | H10 | 1.092812 |
| C11 | H13 | 1.092619 |
| C11 | H12 | 1.091338 |
| H14 | C15 | 1.110094 |
| C15 | H17 | 1.107695 |
| C15 | H16 | 1.096976 |
| H18 | C19 | 1.107657 |
| C19 | H21 | 1.096955 |
| C19 | H20 | 1.110004 |
| H22 | C23 | 1.109841 |
| C23 | H25 | 1.095801 |
| C23 | H24 | 1.109822 |
| H26 | C27 | 1.108210 |
| C27 | H29 | 1.098179 |
| C27 | H28 | 1.108196 |
| H30 | C31 | 1.098289 |
| C31 | H33 | 1.108835 |
| C31 | H32 | 1.108070 |
| H34 | C35 | 1.109022 |
| C35 | H37 | 1.108194 |
| C35 | H36 | 1.098098 |
| C38 | H39 | 1.108202 |
| C38 | H40 | 1.109246 |
| C38 | H41 | 1.098164 |
| H42 | C43 | 1.109047 |
| C43 | H44 | 1.108127 |
| C43 | H45 | 1.098348 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -711.39425976 | Eh |
| Nuclear Repulsion | 1448.64828534 | Eh |
| Electronic Energy | -2160.04254510 | Eh |
| One Electron Energy | -3861.29982903 | Eh |
| Two Electron Energy | 1701.25728394 | Eh |
| Potential Energy | -1377.67569630 | Eh |
| Kinetic Energy | 666.28143655 | Eh |
| Virial Ratio | 2.06770836 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.35904 | 5.21773 | -0.14131 |
| y | 0.85303 | -0.86503 | -0.01200 |
| z | -17.75137 | 17.30755 | -0.44381 |
| μ [Debye] | 1.18427 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -711.39425976 | Eh |
| Dispersion correction | -0.05484 | Eh |
| Final Single Point Energy | -711.44909976 | Eh |
| Nuclear Repulsion | 1448.64828534 | Eh |
| Zero point vibrational energy | 0.39858622 | Eh |
| Total enthalpy | -711.02707032 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03440915 | Eh |
| Rotational entropy | 0.0148418 | Eh |
| Translational entropy | 0.02082868 | Eh |
| Final entropy | 0.07007963 | Eh |
| Final Gibbs free energy | -711.09714995 | Eh |
Report data
This HTML file
