GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/IDPP_TS_H reaction-4-idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472799 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H22MnNO2P2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C16 | 1.827273 |
| P1 | Mn13 | 2.221389 |
| P1 | C27 | 1.831813 |
| P1 | C5 | 1.844002 |
| N2 | C4 | 1.436081 |
| N2 | Mn13 | 2.105316 |
| N2 | C3 | 1.436078 |
| C3 | H20 | 1.121351 |
| C3 | C8 | 1.525307 |
| C3 | H21 | 1.108288 |
| C4 | H24 | 1.108278 |
| C4 | C5 | 1.525343 |
| C4 | H23 | 1.121355 |
| C5 | H7 | 1.102390 |
| C5 | H6 | 1.102199 |
| C8 | H9 | 1.102390 |
| C8 | H22 | 1.102213 |
| C8 | P10 | 1.843927 |
| P10 | C18 | 1.827303 |
| P10 | C25 | 1.831881 |
| P10 | Mn13 | 2.221577 |
| C11 | O12 | 1.157466 |
| C11 | Mn13 | 1.765573 |
| Mn13 | H29 | 1.654817 |
| Mn13 | C14 | 1.767540 |
| Mn13 | H30 | 1.720323 |
| C14 | O15 | 1.157470 |
| C16 | H34 | 1.100104 |
| C16 | H33 | 1.099403 |
| C16 | H17 | 1.100533 |
| C18 | H37 | 1.100102 |
| C18 | H38 | 1.100548 |
| C18 | H19 | 1.099413 |
| C25 | H26 | 1.100961 |
| C25 | H35 | 1.099311 |
| C25 | H36 | 1.100058 |
| C27 | H28 | 1.099313 |
| C27 | H31 | 1.100948 |
| C27 | H32 | 1.100063 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2431.21491402 | Eh |
| Nuclear Repulsion | 2011.73228021 | Eh |
| Electronic Energy | -4442.94719423 | Eh |
| One Electron Energy | -7351.59406917 | Eh |
| Two Electron Energy | 2908.64687494 | Eh |
| Potential Energy | -4852.18564130 | Eh |
| Kinetic Energy | 2420.97072728 | Eh |
| Virial Ratio | 2.00423144 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.03194 | -0.02893 | 0.00301 |
| y | -14.54509 | 13.60314 | -0.94195 |
| z | -3.86119 | 3.66725 | -0.19394 |
| μ [Debye] | 2.44449 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2431.21491402 | Eh |
| Dispersion correction | -0.05151641 | Eh |
| Final Single Point Energy | -2431.3370966 | Eh |
| Nuclear Repulsion | 2011.73228021 | Eh |
| Zero point vibrational energy | 0.30126646 | Eh |
| Total enthalpy | -2430.94580383 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02843307 | Eh |
| Rotational entropy | 0.01568229 | Eh |
| Translational entropy | 0.02045142 | Eh |
| Final entropy | 0.06456677 | Eh |
| Final Gibbs free energy | -2431.01037061 | Eh |
Report data
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