GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-4-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472380 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H22MnNO2P2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | Mn13 | 2.191268 |
| P1 | C27 | 1.831838 |
| P1 | C16 | 1.834785 |
| P1 | C5 | 1.865669 |
| N2 | Mn13 | 2.160443 |
| N2 | H29 | 1.016950 |
| N2 | C4 | 1.465696 |
| N2 | C3 | 1.480591 |
| C3 | H20 | 1.102199 |
| C3 | C8 | 1.521389 |
| C3 | H21 | 1.102558 |
| C4 | C5 | 1.520724 |
| C4 | H24 | 1.101948 |
| C4 | H23 | 1.107370 |
| C5 | H6 | 1.103878 |
| C5 | H7 | 1.100638 |
| C8 | H9 | 1.102058 |
| C8 | H22 | 1.102700 |
| C8 | P10 | 1.851775 |
| P10 | Mn13 | 2.189639 |
| P10 | C18 | 1.830275 |
| P10 | C25 | 1.834718 |
| C11 | Mn13 | 1.755811 |
| C11 | O12 | 1.159053 |
| Mn13 | H30 | 1.613568 |
| Mn13 | C14 | 1.763840 |
| C14 | O15 | 1.166067 |
| C16 | H34 | 1.100368 |
| C16 | H33 | 1.099430 |
| C16 | H17 | 1.100941 |
| C18 | H38 | 1.100718 |
| C18 | H19 | 1.099546 |
| C18 | H37 | 1.100204 |
| C25 | H26 | 1.101269 |
| C25 | H36 | 1.100114 |
| C25 | H35 | 1.099248 |
| C27 | H32 | 1.100399 |
| C27 | H31 | 1.101090 |
| C27 | H28 | 1.098937 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2431.30710296 | Eh |
| Nuclear Repulsion | 2004.13512440 | Eh |
| Electronic Energy | -4435.44222736 | Eh |
| One Electron Energy | -7336.60792949 | Eh |
| Two Electron Energy | 2901.16570213 | Eh |
| Potential Energy | -4852.34525046 | Eh |
| Kinetic Energy | 2421.03814751 | Eh |
| Virial Ratio | 2.00424155 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.10055 | 0.05608 | -0.04448 |
| y | -13.51105 | 11.40620 | -2.10485 |
| z | -4.90807 | 3.91919 | -0.98888 |
| μ [Debye] | 5.91223 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2431.30710296 | Eh |
| Dispersion correction | -0.05163252 | Eh |
| Final Single Point Energy | -2431.36729143 | Eh |
| Nuclear Repulsion | 2004.1351244 | Eh |
| Zero point vibrational energy | 0.31236842 | Eh |
| Total enthalpy | -2431.03291393 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03198885 | Eh |
| Rotational entropy | 0.01568229 | Eh |
| Translational entropy | 0.02045142 | Eh |
| Final entropy | 0.06812255 | Eh |
| Final Gibbs free energy | -2431.10103649 | Eh |
Report data
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