GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-9-nebtsh-ccnv-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492636 |
| 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 | P4 | 2.496372 |
| Mo1 | O49 | 2.033786 |
| Mo1 | Si2 | 2.511844 |
| Mo1 | H6 | 1.733863 |
| Mo1 | C48 | 2.319424 |
| Mo1 | N5 | 1.783234 |
| Si2 | H36 | 1.517365 |
| Si2 | C31 | 1.907727 |
| Si2 | H35 | 1.513696 |
| P3 | C15 | 1.833127 |
| P3 | C7 | 1.841140 |
| P3 | C11 | 1.836636 |
| P4 | C19 | 1.829047 |
| P4 | C23 | 1.829551 |
| P4 | C27 | 1.823656 |
| N5 | C37 | 1.357652 |
| C7 | H8 | 1.101308 |
| C7 | H10 | 1.098037 |
| C7 | H9 | 1.099655 |
| C11 | H13 | 1.097690 |
| C11 | H14 | 1.100099 |
| C11 | H12 | 1.100609 |
| C15 | H17 | 1.098855 |
| C15 | H16 | 1.100775 |
| C15 | H18 | 1.097539 |
| C19 | H20 | 1.100855 |
| C19 | H21 | 1.099018 |
| C19 | H22 | 1.099639 |
| C23 | H24 | 1.100779 |
| C23 | H25 | 1.099493 |
| C23 | H26 | 1.099676 |
| C27 | H28 | 1.100444 |
| C27 | H30 | 1.099007 |
| C27 | H29 | 1.099519 |
| C31 | H34 | 1.101250 |
| C31 | H33 | 1.101129 |
| C31 | H32 | 1.100957 |
| C37 | C39 | 1.412240 |
| C37 | C40 | 1.413083 |
| C38 | H43 | 1.093259 |
| C38 | C39 | 1.390530 |
| C38 | C42 | 1.396019 |
| C39 | H44 | 1.092349 |
| C40 | H45 | 1.092257 |
| C40 | C41 | 1.389291 |
| C41 | H46 | 1.093210 |
| C41 | C42 | 1.397026 |
| C42 | H47 | 1.092039 |
| C48 | C54 | 1.514585 |
| C48 | C50 | 1.511723 |
| C48 | O49 | 1.323903 |
| C50 | H52 | 1.098515 |
| C50 | H53 | 1.097090 |
| C50 | H51 | 1.105591 |
| C54 | H55 | 1.097222 |
| C54 | H56 | 1.100141 |
| C54 | H57 | 1.104877 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.07782473 | Eh |
| Nuclear Repulsion | 2752.90213914 | Eh |
| Electronic Energy | -4551.97996387 | Eh |
| One Electron Energy | -7973.07891373 | Eh |
| Two Electron Energy | 3421.09894986 | Eh |
| Potential Energy | -3541.94665304 | Eh |
| Kinetic Energy | 1742.86882830 | Eh |
| Virial Ratio | 2.03225085 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.55392 | 26.83892 | 0.28500 |
| y | 8.21108 | -7.84651 | 0.36457 |
| z | 14.56315 | -15.08986 | -0.52671 |
| μ [Debye] | 1.78209 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.07782473 | Eh |
| Dispersion correction | -0.08345107 | Eh |
| Final Single Point Energy | -1799.1612758 | Eh |
| Nuclear Repulsion | 2752.90213914 | Eh |
| Zero point vibrational energy | 0.47354447 | Eh |
| Total enthalpy | -1798.65445812 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05296853 | Eh |
| Rotational entropy | 0.01674102 | Eh |
| Translational entropy | 0.02098061 | Eh |
| Final entropy | 0.09069016 | Eh |
| Final Gibbs free energy | -1798.74514829 | Eh |
Report data
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