GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-4-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472379 |
| 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 | 2.227209 |
| P1 | C27 | 1.833958 |
| P1 | C16 | 1.827827 |
| P1 | C5 | 1.835276 |
| N2 | Mn13 | 2.059164 |
| N2 | C4 | 1.426883 |
| N2 | C3 | 1.426901 |
| C3 | H20 | 1.127742 |
| C3 | C8 | 1.523567 |
| C3 | H21 | 1.112163 |
| C4 | H24 | 1.112166 |
| C4 | C5 | 1.523586 |
| C4 | H23 | 1.127734 |
| C5 | H6 | 1.101481 |
| C5 | H7 | 1.101936 |
| C8 | H9 | 1.101927 |
| C8 | H22 | 1.101489 |
| C8 | P10 | 1.835325 |
| P10 | Mn13 | 2.227185 |
| P10 | C18 | 1.827827 |
| P10 | C25 | 1.834084 |
| C11 | Mn13 | 1.772185 |
| C11 | O12 | 1.158110 |
| Mn13 | H30 | 1.699515 |
| Mn13 | C14 | 1.768151 |
| Mn13 | H29 | 1.699503 |
| C14 | O15 | 1.154192 |
| C16 | H17 | 1.100441 |
| C16 | H34 | 1.100177 |
| C16 | H33 | 1.099171 |
| C18 | H37 | 1.100171 |
| C18 | H38 | 1.100453 |
| C18 | H19 | 1.099175 |
| C25 | H26 | 1.100840 |
| C25 | H35 | 1.100135 |
| C25 | H36 | 1.100186 |
| C27 | H32 | 1.100186 |
| C27 | H31 | 1.100830 |
| C27 | H28 | 1.100136 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2431.28956791 | Eh |
| Nuclear Repulsion | 2013.92696427 | Eh |
| Electronic Energy | -4445.21653218 | Eh |
| One Electron Energy | -7355.80922408 | Eh |
| Two Electron Energy | 2910.59269190 | Eh |
| Potential Energy | -4852.28559452 | Eh |
| Kinetic Energy | 2420.99602662 | Eh |
| Virial Ratio | 2.00425178 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.04865 | -0.03938 | 0.00927 |
| y | -13.19084 | 12.56901 | -0.62183 |
| z | -3.31813 | 3.57210 | 0.25397 |
| μ [Debye] | 1.70747 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2431.28956791 | Eh |
| Dispersion correction | -0.05174817 | Eh |
| Final Single Point Energy | -2431.34431997 | Eh |
| Nuclear Repulsion | 2013.92696427 | Eh |
| Zero point vibrational energy | 0.30777949 | Eh |
| Total enthalpy | -2431.01440395 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0318536 | Eh |
| Rotational entropy | 0.01567465 | Eh |
| Translational entropy | 0.02045142 | Eh |
| Final entropy | 0.06797966 | Eh |
| Final Gibbs free energy | -2431.08238362 | Eh |
Report data
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