GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_uniform_spring_freq reaction-9-nebtsh-noew-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492669 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C16H35MoNOP2Si |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mo1 | Si2 | 2.544702 |
| Mo1 | O49 | 1.976473 |
| Mo1 | P4 | 2.516553 |
| Mo1 | C48 | 2.235032 |
| Mo1 | H6 | 1.687589 |
| Mo1 | P3 | 2.533415 |
| Mo1 | N5 | 1.802395 |
| Si2 | H36 | 1.515514 |
| Si2 | C31 | 1.895353 |
| Si2 | H35 | 1.503806 |
| P3 | C15 | 1.831034 |
| P3 | C7 | 1.836856 |
| P3 | C11 | 1.832389 |
| P4 | C19 | 1.828043 |
| P4 | C23 | 1.824927 |
| P4 | C27 | 1.823750 |
| N5 | C37 | 1.354385 |
| C7 | H8 | 1.101077 |
| C7 | H10 | 1.098736 |
| C7 | H9 | 1.099828 |
| C11 | H14 | 1.099562 |
| C11 | H13 | 1.095017 |
| C11 | H12 | 1.100489 |
| C15 | H17 | 1.099049 |
| C15 | H16 | 1.100392 |
| C15 | H18 | 1.097503 |
| C19 | H20 | 1.100846 |
| C19 | H21 | 1.099891 |
| C19 | H22 | 1.099203 |
| C23 | H26 | 1.099021 |
| C23 | H24 | 1.100432 |
| C23 | H25 | 1.099002 |
| C27 | H30 | 1.099523 |
| C27 | H29 | 1.099582 |
| C27 | H28 | 1.100341 |
| C31 | H33 | 1.100492 |
| C31 | H32 | 1.101692 |
| C31 | H34 | 1.101148 |
| C37 | C40 | 1.414649 |
| C37 | C39 | 1.414480 |
| C38 | C39 | 1.390038 |
| C38 | H43 | 1.093323 |
| C38 | C42 | 1.396287 |
| C39 | H44 | 1.092787 |
| C40 | H45 | 1.092098 |
| C40 | C41 | 1.388883 |
| C41 | H46 | 1.093340 |
| C41 | C42 | 1.397407 |
| C42 | H47 | 1.091997 |
| C48 | C54 | 1.516513 |
| C48 | C50 | 1.512035 |
| C48 | O49 | 1.368350 |
| C50 | H52 | 1.100060 |
| C50 | H51 | 1.107134 |
| C50 | H53 | 1.098425 |
| C54 | H56 | 1.100625 |
| C54 | H57 | 1.108892 |
| C54 | H55 | 1.099343 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.08465070 | Eh |
| Nuclear Repulsion | 2752.07645153 | Eh |
| Electronic Energy | -4551.16110223 | Eh |
| One Electron Energy | -7971.30473663 | Eh |
| Two Electron Energy | 3420.14363440 | Eh |
| Potential Energy | -3541.88788201 | Eh |
| Kinetic Energy | 1742.80323131 | Eh |
| Virial Ratio | 2.03229362 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.54863 | 28.12361 | -0.42502 |
| y | 0.69575 | -0.38208 | 0.31366 |
| z | 13.63973 | -13.98849 | -0.34876 |
| μ [Debye] | 1.60890 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.0846507 | Eh |
| Dispersion correction | -0.08299806 | Eh |
| Final Single Point Energy | -1799.16764876 | Eh |
| Nuclear Repulsion | 2752.07645153 | Eh |
| Zero point vibrational energy | 0.47473182 | Eh |
| Total enthalpy | -1798.66035241 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05105727 | Eh |
| Rotational entropy | 0.01674671 | Eh |
| Translational entropy | 0.02098061 | Eh |
| Final entropy | 0.08878459 | Eh |
| Final Gibbs free energy | -1798.749137 | Eh |
Report data
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