GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/IDPP_TS_H_freq reaction-9-idpptsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472696 |
| 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 | 2.496281 |
| Mo1 | O49 | 2.035036 |
| Mo1 | Si2 | 2.511985 |
| Mo1 | H6 | 1.735745 |
| Mo1 | C48 | 2.322523 |
| Mo1 | N5 | 1.782824 |
| Si2 | H36 | 1.517385 |
| Si2 | C31 | 1.907847 |
| Si2 | H35 | 1.513805 |
| P3 | C15 | 1.833230 |
| P3 | C7 | 1.841279 |
| P3 | C11 | 1.836745 |
| P4 | C19 | 1.829129 |
| P4 | C23 | 1.829566 |
| P4 | C27 | 1.823677 |
| N5 | C37 | 1.357840 |
| C7 | H8 | 1.101310 |
| C7 | H10 | 1.097996 |
| C7 | H9 | 1.099673 |
| C11 | H13 | 1.097771 |
| C11 | H14 | 1.100118 |
| C11 | H12 | 1.100615 |
| C15 | H17 | 1.098825 |
| C15 | H16 | 1.100773 |
| C15 | H18 | 1.097543 |
| C19 | H20 | 1.100865 |
| C19 | H21 | 1.099036 |
| C19 | H22 | 1.099635 |
| C23 | H24 | 1.100778 |
| C23 | H25 | 1.099490 |
| C23 | H26 | 1.099671 |
| C27 | H28 | 1.100446 |
| C27 | H30 | 1.099002 |
| C27 | H29 | 1.099530 |
| C31 | H34 | 1.101253 |
| C31 | H33 | 1.101156 |
| C31 | H32 | 1.100974 |
| C37 | C39 | 1.412140 |
| C37 | C40 | 1.412986 |
| C38 | H43 | 1.093255 |
| C38 | C39 | 1.390550 |
| C38 | C42 | 1.396013 |
| C39 | H44 | 1.092347 |
| C40 | H45 | 1.092261 |
| C40 | C41 | 1.389275 |
| C41 | H46 | 1.093206 |
| C41 | C42 | 1.397039 |
| C42 | H47 | 1.092043 |
| C48 | C54 | 1.514585 |
| C48 | C50 | 1.511733 |
| C48 | O49 | 1.323617 |
| C50 | H52 | 1.098537 |
| C50 | H53 | 1.097088 |
| C50 | H51 | 1.105585 |
| C54 | H55 | 1.097227 |
| C54 | H56 | 1.100118 |
| C54 | H57 | 1.104852 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.07781558 | Eh |
| Nuclear Repulsion | 2752.79266842 | Eh |
| Electronic Energy | -4551.87048400 | Eh |
| One Electron Energy | -7972.86398254 | Eh |
| Two Electron Energy | 3420.99349854 | Eh |
| Potential Energy | -3541.94462774 | Eh |
| Kinetic Energy | 1742.86681216 | Eh |
| Virial Ratio | 2.03225204 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.48519 | 26.77347 | 0.28828 |
| y | 8.22392 | -7.85583 | 0.36809 |
| z | 14.82488 | -15.35271 | -0.52783 |
| μ [Debye] | 1.79228 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.07781558 | Eh |
| Dispersion correction | -0.08345352 | Eh |
| Final Single Point Energy | -1799.16126911 | Eh |
| Nuclear Repulsion | 2752.79266842 | Eh |
| Zero point vibrational energy | 0.47354129 | Eh |
| Total enthalpy | -1798.65445811 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05295612 | Eh |
| Rotational entropy | 0.01674112 | Eh |
| Translational entropy | 0.02098061 | Eh |
| Final entropy | 0.09067786 | Eh |
| Final Gibbs free energy | -1798.74513597 | Eh |
Report data
This HTML file
