GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-9-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472726 |
| 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 | 2.494737 |
| Mo1 | O49 | 2.036382 |
| Mo1 | Si2 | 2.510973 |
| Mo1 | H6 | 1.735174 |
| Mo1 | C48 | 2.322142 |
| Mo1 | N5 | 1.783006 |
| Si2 | H36 | 1.516405 |
| Si2 | C31 | 1.907162 |
| Si2 | H35 | 1.514258 |
| P3 | C15 | 1.833238 |
| P3 | C7 | 1.841600 |
| P3 | C11 | 1.836780 |
| P4 | C19 | 1.828669 |
| P4 | C23 | 1.828969 |
| P4 | C27 | 1.823504 |
| N5 | C37 | 1.358056 |
| C7 | H8 | 1.101388 |
| C7 | H10 | 1.098092 |
| C7 | H9 | 1.099817 |
| C11 | H13 | 1.097730 |
| C11 | H14 | 1.100131 |
| C11 | H12 | 1.100674 |
| C15 | H17 | 1.098912 |
| C15 | H16 | 1.100632 |
| C15 | H18 | 1.097666 |
| C19 | H20 | 1.100806 |
| C19 | H21 | 1.099231 |
| C19 | H22 | 1.099496 |
| C23 | H24 | 1.100659 |
| C23 | H25 | 1.099145 |
| C23 | H26 | 1.099512 |
| C27 | H28 | 1.100369 |
| C27 | H30 | 1.099044 |
| C27 | H29 | 1.099638 |
| C31 | H34 | 1.101128 |
| C31 | H33 | 1.101059 |
| C31 | H32 | 1.100730 |
| C37 | C39 | 1.412290 |
| C37 | C40 | 1.412800 |
| C38 | H43 | 1.093194 |
| C38 | C39 | 1.390859 |
| C38 | C42 | 1.396140 |
| C39 | H44 | 1.092129 |
| C40 | H45 | 1.092224 |
| C40 | C41 | 1.389648 |
| C41 | H46 | 1.092821 |
| C41 | C42 | 1.397322 |
| C42 | H47 | 1.092006 |
| C48 | C54 | 1.514645 |
| C48 | C50 | 1.511453 |
| C48 | O49 | 1.323273 |
| C50 | H52 | 1.098256 |
| C50 | H53 | 1.096948 |
| C50 | H51 | 1.105672 |
| C54 | H55 | 1.097215 |
| C54 | H56 | 1.100269 |
| C54 | H57 | 1.105027 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.07781185 | Eh |
| Nuclear Repulsion | 2752.59476561 | Eh |
| Electronic Energy | -4551.67257747 | Eh |
| One Electron Energy | -7972.46469590 | Eh |
| Two Electron Energy | 3420.79211843 | Eh |
| Potential Energy | -3541.94481506 | Eh |
| Kinetic Energy | 1742.86700320 | Eh |
| Virial Ratio | 2.03225192 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.41267 | 26.69806 | 0.28539 |
| y | 7.91874 | -7.56881 | 0.34993 |
| z | 13.60675 | -14.16916 | -0.56241 |
| μ [Debye] | 1.83327 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.07781185 | Eh |
| Dispersion correction | -0.08338605 | Eh |
| Final Single Point Energy | -1799.16119791 | Eh |
| Nuclear Repulsion | 2752.59476561 | Eh |
| Zero point vibrational energy | 0.47345724 | Eh |
| Total enthalpy | -1798.65441022 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05325014 | Eh |
| Rotational entropy | 0.01674091 | Eh |
| Translational entropy | 0.02098061 | Eh |
| Final entropy | 0.09097166 | Eh |
| Final Gibbs free energy | -1798.74538189 | Eh |
Report data
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