GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-9-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472392 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C16H35MoNOP2Si |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mo1 | O49 | 2.016758 |
| Mo1 | H6 | 1.766373 |
| Mo1 | C48 | 2.176500 |
| Mo1 | P4 | 2.513208 |
| Mo1 | Si2 | 2.551147 |
| Mo1 | N5 | 1.786770 |
| Mo1 | P3 | 2.504275 |
| Si2 | C31 | 1.907267 |
| Si2 | H36 | 1.520091 |
| Si2 | H35 | 1.507996 |
| P3 | C15 | 1.834644 |
| P3 | C7 | 1.834411 |
| P3 | C11 | 1.826214 |
| P4 | C19 | 1.825987 |
| P4 | C23 | 1.822362 |
| P4 | C27 | 1.825263 |
| N5 | C37 | 1.365609 |
| C7 | H8 | 1.100785 |
| C7 | H10 | 1.097420 |
| C7 | H9 | 1.098921 |
| C11 | H12 | 1.100538 |
| C11 | H14 | 1.098003 |
| C11 | H13 | 1.098001 |
| C15 | H17 | 1.097910 |
| C15 | H16 | 1.100792 |
| C15 | H18 | 1.098668 |
| C19 | H21 | 1.098529 |
| C19 | H20 | 1.100755 |
| C19 | H22 | 1.099050 |
| C23 | H26 | 1.099302 |
| C23 | H24 | 1.100435 |
| C23 | H25 | 1.097694 |
| C27 | H30 | 1.097973 |
| C27 | H29 | 1.099642 |
| C27 | H28 | 1.100565 |
| C31 | H33 | 1.100395 |
| C31 | H34 | 1.101259 |
| C31 | H32 | 1.101051 |
| C37 | C40 | 1.410977 |
| C37 | C39 | 1.410160 |
| C38 | H43 | 1.093046 |
| C38 | C39 | 1.390623 |
| C38 | C42 | 1.396198 |
| C39 | H44 | 1.092212 |
| C40 | H45 | 1.092486 |
| C40 | C41 | 1.389857 |
| C41 | C42 | 1.396662 |
| C41 | H46 | 1.093063 |
| C42 | H47 | 1.092190 |
| C48 | O49 | 1.342661 |
| C48 | C50 | 1.517659 |
| C48 | C54 | 1.512452 |
| C50 | H51 | 1.105921 |
| C50 | H52 | 1.098363 |
| C50 | H53 | 1.098552 |
| C54 | H56 | 1.101023 |
| C54 | H57 | 1.106283 |
| C54 | H55 | 1.097046 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.08187520 | Eh |
| Nuclear Repulsion | 2755.21406018 | Eh |
| Electronic Energy | -4554.29593538 | Eh |
| One Electron Energy | -7977.58715745 | Eh |
| Two Electron Energy | 3423.29122206 | Eh |
| Potential Energy | -3541.91392436 | Eh |
| Kinetic Energy | 1742.83204915 | Eh |
| Virial Ratio | 2.03227496 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.57907 | 37.26379 | -0.31528 |
| y | 6.42514 | -6.50796 | -0.08282 |
| z | 9.02520 | -9.29511 | -0.26992 |
| μ [Debye] | 1.07575 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.0818752 | Eh |
| Dispersion correction | -0.0847471 | Eh |
| Final Single Point Energy | -1799.17978858 | Eh |
| Nuclear Repulsion | 2755.21406018 | Eh |
| Zero point vibrational energy | 0.47550866 | Eh |
| Total enthalpy | -1798.67130347 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05195681 | Eh |
| Rotational entropy | 0.01671237 | Eh |
| Translational entropy | 0.02098061 | Eh |
| Final entropy | 0.08964979 | Eh |
| Final Gibbs free energy | -1798.76095326 | Eh |
Report data
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