GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_5_freq reaction-9-nebtsh-5-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501354 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C16H35MoNOP2Si |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mo1 | P4 | 2.496357 |
| Mo1 | O49 | 2.033861 |
| Mo1 | Si2 | 2.511799 |
| Mo1 | H6 | 1.733822 |
| Mo1 | C48 | 2.319614 |
| Mo1 | N5 | 1.783238 |
| Si2 | H36 | 1.517378 |
| Si2 | C31 | 1.907724 |
| Si2 | H35 | 1.513708 |
| P3 | C15 | 1.833158 |
| P3 | C7 | 1.841136 |
| P3 | C11 | 1.836642 |
| P4 | C19 | 1.829041 |
| P4 | C23 | 1.829574 |
| P4 | C27 | 1.823656 |
| N5 | C37 | 1.357675 |
| C7 | H8 | 1.101307 |
| C7 | H10 | 1.098039 |
| C7 | H9 | 1.099653 |
| C11 | H13 | 1.097685 |
| C11 | H14 | 1.100100 |
| C11 | H12 | 1.100609 |
| C15 | H17 | 1.098854 |
| C15 | H16 | 1.100776 |
| C15 | H18 | 1.097530 |
| C19 | H20 | 1.100853 |
| C19 | H21 | 1.099019 |
| C19 | H22 | 1.099638 |
| C23 | H24 | 1.100780 |
| C23 | H25 | 1.099495 |
| C23 | H26 | 1.099674 |
| C27 | H28 | 1.100444 |
| C27 | H30 | 1.099008 |
| C27 | H29 | 1.099517 |
| C31 | H34 | 1.101251 |
| C31 | H33 | 1.101132 |
| C31 | H32 | 1.100958 |
| C37 | C39 | 1.412229 |
| C37 | C40 | 1.413074 |
| C38 | H43 | 1.093258 |
| C38 | C39 | 1.390530 |
| C38 | C42 | 1.396019 |
| C39 | H44 | 1.092349 |
| C40 | H45 | 1.092259 |
| C40 | C41 | 1.389288 |
| C41 | H46 | 1.093209 |
| C41 | C42 | 1.397028 |
| C42 | H47 | 1.092040 |
| C48 | C54 | 1.514580 |
| C48 | C50 | 1.511716 |
| C48 | O49 | 1.323882 |
| C50 | H52 | 1.098512 |
| C50 | H53 | 1.097087 |
| C50 | H51 | 1.105592 |
| C54 | H55 | 1.097229 |
| C54 | H56 | 1.100141 |
| C54 | H57 | 1.104879 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.07782189 | Eh |
| Nuclear Repulsion | 2752.94108395 | Eh |
| Electronic Energy | -4552.01890584 | Eh |
| One Electron Energy | -7973.15743424 | Eh |
| Two Electron Energy | 3421.13852840 | Eh |
| Potential Energy | -3541.94649048 | Eh |
| Kinetic Energy | 1742.86866859 | Eh |
| Virial Ratio | 2.03225094 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.53424 | 26.81798 | 0.28375 |
| y | 8.19413 | -7.82818 | 0.36595 |
| z | 14.70340 | -15.22963 | -0.52623 |
| μ [Debye] | 1.78171 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.07782189 | Eh |
| Dispersion correction | -0.08345609 | Eh |
| Final Single Point Energy | -1799.16127798 | Eh |
| Nuclear Repulsion | 2752.94108395 | Eh |
| Zero point vibrational energy | 0.47354342 | Eh |
| Total enthalpy | -1798.65446122 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05296896 | Eh |
| Rotational entropy | 0.01674094 | Eh |
| Translational entropy | 0.02098061 | Eh |
| Final entropy | 0.09069052 | Eh |
| Final Gibbs free energy | -1798.74515174 | Eh |
Report data
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