GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_uniform_spring_freq reaction-30-nebtsh-noew-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492688 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C15H15N3PAg |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Ag9 | 2.030268 |
| C1 | C2 | 1.229663 |
| C2 | C11 | 1.427564 |
| N3 | N4 | 1.131391 |
| N4 | N5 | 1.223779 |
| N5 | C6 | 1.465492 |
| C6 | H7 | 1.104207 |
| C6 | C22 | 1.504069 |
| C6 | H8 | 1.103126 |
| Ag9 | P10 | 2.372380 |
| P10 | H33 | 1.418031 |
| P10 | H35 | 1.415761 |
| P10 | H34 | 1.414931 |
| C11 | C12 | 1.407842 |
| C11 | C13 | 1.409420 |
| C12 | C14 | 1.391665 |
| C12 | H15 | 1.092151 |
| C13 | C16 | 1.390693 |
| C13 | H17 | 1.090154 |
| C14 | C18 | 1.395047 |
| C14 | H19 | 1.093038 |
| C16 | H20 | 1.093282 |
| C16 | C18 | 1.394910 |
| C18 | H21 | 1.092743 |
| C22 | C24 | 1.400150 |
| C22 | C23 | 1.397457 |
| C23 | H26 | 1.094196 |
| C23 | C25 | 1.394963 |
| C24 | H28 | 1.094352 |
| C24 | C27 | 1.394008 |
| C25 | H30 | 1.093161 |
| C25 | C29 | 1.395023 |
| C27 | C29 | 1.395019 |
| C27 | H31 | 1.092519 |
| C29 | H32 | 1.092807 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1231.41969940 | Eh |
| Nuclear Repulsion | 1666.38587046 | Eh |
| Electronic Energy | -2897.80556986 | Eh |
| One Electron Energy | -5052.55641118 | Eh |
| Two Electron Energy | 2154.75084132 | Eh |
| Potential Energy | -2363.38423722 | Eh |
| Kinetic Energy | 1131.96453782 | Eh |
| Virial Ratio | 2.08786067 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 49.14224 | -52.37882 | -3.23659 |
| y | -87.02321 | 87.10863 | 0.08542 |
| z | 31.99541 | -32.03200 | -0.03659 |
| μ [Debye] | 8.23014 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1231.4196994 | Eh |
| Dispersion correction | -0.04529396 | Eh |
| Final Single Point Energy | -1231.46499336 | Eh |
| Nuclear Repulsion | 1666.38587046 | Eh |
| Zero point vibrational energy | 0.26194296 | Eh |
| Total enthalpy | -1231.18261152 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03068455 | Eh |
| Rotational entropy | 0.01667106 | Eh |
| Translational entropy | 0.02074754 | Eh |
| Final entropy | 0.06810315 | Eh |
| Final Gibbs free energy | -1231.25071467 | Eh |
Report data
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