GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_freq reaction-9-nebtsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472504 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C16H35MoNOP2Si |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mo1 | P4 | 2.496399 |
| Mo1 | O49 | 2.033805 |
| Mo1 | Si2 | 2.511740 |
| Mo1 | H6 | 1.733810 |
| Mo1 | C48 | 2.319702 |
| Mo1 | N5 | 1.783272 |
| Si2 | H36 | 1.517382 |
| Si2 | C31 | 1.907723 |
| Si2 | H35 | 1.513706 |
| P3 | C15 | 1.833174 |
| P3 | C7 | 1.841127 |
| P3 | C11 | 1.836640 |
| P4 | C19 | 1.829051 |
| P4 | C23 | 1.829583 |
| P4 | C27 | 1.823657 |
| N5 | C37 | 1.357683 |
| C7 | H8 | 1.101308 |
| C7 | H10 | 1.098039 |
| C7 | H9 | 1.099651 |
| C11 | H13 | 1.097681 |
| C11 | H14 | 1.100101 |
| C11 | H12 | 1.100609 |
| C15 | H17 | 1.098851 |
| C15 | H16 | 1.100777 |
| C15 | H18 | 1.097529 |
| C19 | H20 | 1.100854 |
| C19 | H21 | 1.099022 |
| C19 | H22 | 1.099637 |
| C23 | H24 | 1.100781 |
| C23 | H25 | 1.099499 |
| C23 | H26 | 1.099675 |
| C27 | H28 | 1.100443 |
| C27 | H30 | 1.099006 |
| C27 | H29 | 1.099517 |
| C31 | H34 | 1.101251 |
| C31 | H33 | 1.101138 |
| C31 | H32 | 1.100956 |
| C37 | C39 | 1.412228 |
| C37 | C40 | 1.413079 |
| C38 | H43 | 1.093259 |
| C38 | C39 | 1.390531 |
| C38 | C42 | 1.396021 |
| C39 | H44 | 1.092348 |
| C40 | H45 | 1.092261 |
| C40 | C41 | 1.389287 |
| C41 | H46 | 1.093210 |
| C41 | C42 | 1.397030 |
| C42 | H47 | 1.092041 |
| C48 | C54 | 1.514563 |
| C48 | C50 | 1.511710 |
| C48 | O49 | 1.323862 |
| C50 | H52 | 1.098511 |
| C50 | H53 | 1.097091 |
| C50 | H51 | 1.105595 |
| C54 | H55 | 1.097225 |
| C54 | H56 | 1.100143 |
| C54 | H57 | 1.104879 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.07781888 | Eh |
| Nuclear Repulsion | 2752.97825681 | Eh |
| Electronic Energy | -4552.05607569 | Eh |
| One Electron Energy | -7973.23208859 | Eh |
| Two Electron Energy | 3421.17601290 | Eh |
| Potential Energy | -3541.94644777 | Eh |
| Kinetic Energy | 1742.86862889 | Eh |
| Virial Ratio | 2.03225096 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.56218 | 26.84651 | 0.28433 |
| y | 8.21215 | -7.84630 | 0.36585 |
| z | 14.70806 | -15.23464 | -0.52657 |
| μ [Debye] | 1.78283 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.07781888 | Eh |
| Dispersion correction | -0.08345889 | Eh |
| Final Single Point Energy | -1799.16127777 | Eh |
| Nuclear Repulsion | 2752.97825681 | Eh |
| Zero point vibrational energy | 0.47354271 | Eh |
| Total enthalpy | -1798.65446156 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0529693 | Eh |
| Rotational entropy | 0.01674088 | Eh |
| Translational entropy | 0.02098061 | Eh |
| Final entropy | 0.0906908 | Eh |
| Final Gibbs free energy | -1798.74515236 | Eh |
Report data
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