GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-9-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472636 |
| 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 | 2.500251 |
| Mo1 | P4 | 2.499471 |
| Mo1 | O49 | 2.239643 |
| Mo1 | H6 | 1.774696 |
| Mo1 | N5 | 1.777066 |
| Si2 | C31 | 1.909325 |
| Si2 | H36 | 1.519199 |
| Si2 | H35 | 1.516079 |
| P3 | C15 | 1.836413 |
| P3 | C7 | 1.844995 |
| P3 | C11 | 1.835189 |
| P4 | C19 | 1.831160 |
| P4 | C23 | 1.830479 |
| P4 | C27 | 1.825598 |
| N5 | C37 | 1.367488 |
| C7 | H8 | 1.101141 |
| C7 | H9 | 1.099779 |
| C7 | H10 | 1.096959 |
| C11 | H12 | 1.100823 |
| C11 | H13 | 1.099335 |
| C11 | H14 | 1.099543 |
| C15 | H17 | 1.099068 |
| C15 | H16 | 1.100682 |
| C15 | H18 | 1.097474 |
| C19 | H21 | 1.098739 |
| C19 | H20 | 1.101361 |
| C19 | H22 | 1.099617 |
| C23 | H25 | 1.098814 |
| C23 | H26 | 1.099264 |
| C23 | H24 | 1.100829 |
| C27 | H30 | 1.099073 |
| C27 | H29 | 1.099606 |
| C27 | H28 | 1.100869 |
| C31 | H34 | 1.101219 |
| C31 | H33 | 1.101532 |
| C31 | H32 | 1.101193 |
| C37 | C39 | 1.409361 |
| C37 | C40 | 1.410539 |
| C38 | C39 | 1.390811 |
| C38 | H43 | 1.093215 |
| C38 | C42 | 1.396338 |
| C39 | H44 | 1.092262 |
| C40 | H45 | 1.092427 |
| C40 | C41 | 1.389566 |
| C41 | H46 | 1.093041 |
| C41 | C42 | 1.396962 |
| C42 | H47 | 1.092099 |
| C48 | C54 | 1.505780 |
| C48 | C50 | 1.504551 |
| C48 | O49 | 1.280474 |
| C50 | H52 | 1.098844 |
| C50 | H53 | 1.095671 |
| C50 | H51 | 1.106409 |
| C54 | H55 | 1.096409 |
| C54 | H56 | 1.098296 |
| C54 | H57 | 1.106710 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.06801034 | Eh |
| Nuclear Repulsion | 2725.94155075 | Eh |
| Electronic Energy | -4525.00956109 | Eh |
| One Electron Energy | -7919.44812266 | Eh |
| Two Electron Energy | 3394.43856157 | Eh |
| Potential Energy | -3541.80141391 | Eh |
| Kinetic Energy | 1742.73340357 | Eh |
| Virial Ratio | 2.03232543 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.69985 | 24.22404 | 0.52420 |
| y | 11.10427 | -10.63792 | 0.46635 |
| z | 13.12136 | -14.08478 | -0.96342 |
| μ [Debye] | 3.02937 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.06801034 | Eh |
| Dispersion correction | -0.08480964 | Eh |
| Final Single Point Energy | -1799.15281997 | Eh |
| Nuclear Repulsion | 2725.94155075 | Eh |
| Zero point vibrational energy | 0.47578539 | Eh |
| Total enthalpy | -1798.64476605 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05085769 | Eh |
| Rotational entropy | 0.01676916 | Eh |
| Translational entropy | 0.02098061 | Eh |
| Final entropy | 0.08860746 | Eh |
| Final Gibbs free energy | -1798.73337351 | Eh |
Report data
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