GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-9-dneb-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472666 |
| 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 | Si2 | 2.512870 |
| Mo1 | P4 | 2.497403 |
| Mo1 | O49 | 2.045091 |
| Mo1 | H6 | 1.741579 |
| Mo1 | C48 | 2.328753 |
| Mo1 | N5 | 1.781612 |
| Si2 | C31 | 1.908684 |
| Si2 | H35 | 1.516257 |
| Si2 | H36 | 1.514857 |
| P3 | C15 | 1.833547 |
| P3 | C7 | 1.839521 |
| P3 | C11 | 1.835000 |
| P4 | C23 | 1.828847 |
| P4 | C19 | 1.829032 |
| P4 | C27 | 1.826006 |
| N5 | C37 | 1.359406 |
| C7 | H8 | 1.101488 |
| C7 | H9 | 1.099691 |
| C7 | H10 | 1.098305 |
| C11 | H13 | 1.097303 |
| C11 | H14 | 1.099960 |
| C11 | H12 | 1.100247 |
| C15 | H17 | 1.099305 |
| C15 | H16 | 1.101063 |
| C15 | H18 | 1.097786 |
| C19 | H21 | 1.099709 |
| C19 | H20 | 1.101102 |
| C19 | H22 | 1.099461 |
| C23 | H25 | 1.098720 |
| C23 | H26 | 1.099243 |
| C23 | H24 | 1.100527 |
| C27 | H28 | 1.100674 |
| C27 | H30 | 1.099387 |
| C27 | H29 | 1.099598 |
| C31 | H33 | 1.101033 |
| C31 | H34 | 1.101300 |
| C31 | H32 | 1.100844 |
| C37 | C39 | 1.412055 |
| C37 | C40 | 1.412667 |
| C38 | C39 | 1.390201 |
| C38 | H43 | 1.093099 |
| C38 | C42 | 1.395663 |
| C39 | H44 | 1.092352 |
| C40 | C41 | 1.389869 |
| C40 | H45 | 1.092574 |
| C41 | C42 | 1.396842 |
| C41 | H46 | 1.093026 |
| C42 | H47 | 1.092216 |
| C48 | C54 | 1.515388 |
| C48 | C50 | 1.510952 |
| C48 | O49 | 1.319747 |
| C50 | H52 | 1.097707 |
| C50 | H53 | 1.097134 |
| C50 | H51 | 1.105617 |
| C54 | H55 | 1.097950 |
| C54 | H56 | 1.100108 |
| C54 | H57 | 1.105011 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.07713717 | Eh |
| Nuclear Repulsion | 2752.85422583 | Eh |
| Electronic Energy | -4551.93136300 | Eh |
| One Electron Energy | -7972.99879073 | Eh |
| Two Electron Energy | 3421.06742773 | Eh |
| Potential Energy | -3541.94399706 | Eh |
| Kinetic Energy | 1742.86685989 | Eh |
| Virial Ratio | 2.03225162 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.24619 | 27.50927 | 0.26308 |
| y | 5.52757 | -5.27335 | 0.25422 |
| z | 12.08766 | -12.66992 | -0.58226 |
| μ [Debye] | 1.74788 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.07713717 | Eh |
| Dispersion correction | -0.08340264 | Eh |
| Final Single Point Energy | -1799.16053981 | Eh |
| Nuclear Repulsion | 2752.85422583 | Eh |
| Zero point vibrational energy | 0.47322138 | Eh |
| Total enthalpy | -1798.65387964 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05336805 | Eh |
| Rotational entropy | 0.01674071 | Eh |
| Translational entropy | 0.02098061 | Eh |
| Final entropy | 0.09108938 | Eh |
| Final Gibbs free energy | -1798.74496902 | Eh |
Report data
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