GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-23-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472420 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C14H26NPPt |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H16 | 1.092849 |
| C1 | C6 | 1.393849 |
| C1 | C2 | 1.393669 |
| C2 | H14 | 1.094891 |
| C2 | C3 | 1.400289 |
| C3 | C7 | 1.508007 |
| C3 | C4 | 1.404545 |
| C4 | C5 | 1.411266 |
| C4 | Pt10 | 2.118258 |
| C5 | C6 | 1.398129 |
| C5 | C12 | 1.510521 |
| C6 | H15 | 1.094350 |
| C7 | H20 | 1.100937 |
| C7 | C8 | 1.529725 |
| C7 | H19 | 1.101170 |
| C8 | H24 | 1.100101 |
| C8 | H21 | 1.107364 |
| C8 | N9 | 1.478375 |
| N9 | C26 | 1.462861 |
| N9 | C25 | 1.464740 |
| N9 | Pt10 | 2.315318 |
| Pt10 | P13 | 2.362422 |
| Pt10 | H30 | 1.539275 |
| Pt10 | H43 | 1.635675 |
| Pt10 | C11 | 2.097343 |
| C11 | H27 | 1.100484 |
| C11 | H28 | 1.098573 |
| C11 | H29 | 1.098847 |
| C12 | H17 | 1.104549 |
| C12 | H18 | 1.102163 |
| C12 | P13 | 1.851810 |
| P13 | C23 | 1.832365 |
| P13 | C22 | 1.825608 |
| C22 | H41 | 1.099181 |
| C22 | H40 | 1.100844 |
| C22 | H42 | 1.099586 |
| C23 | H37 | 1.100949 |
| C23 | H38 | 1.099382 |
| C23 | H39 | 1.099828 |
| C25 | H31 | 1.097151 |
| C25 | H32 | 1.095150 |
| C25 | H33 | 1.106421 |
| C26 | H36 | 1.095509 |
| C26 | H35 | 1.107462 |
| C26 | H34 | 1.097739 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.20637983 | Eh |
| Nuclear Repulsion | 1720.16330987 | Eh |
| Electronic Energy | -2783.36968970 | Eh |
| One Electron Energy | -4916.52992299 | Eh |
| Two Electron Energy | 2133.16023329 | Eh |
| Potential Energy | -2039.25865162 | Eh |
| Kinetic Energy | 976.05227179 | Eh |
| Virial Ratio | 2.08929246 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.16261 | 17.85518 | -0.30744 |
| y | 111.53550 | -111.90745 | -0.37195 |
| z | 86.32863 | -84.50288 | 1.82575 |
| μ [Debye] | 4.80005 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.20637983 | Eh |
| Dispersion correction | -0.06103646 | Eh |
| Final Single Point Energy | -1063.26879022 | Eh |
| Nuclear Repulsion | 1720.16330987 | Eh |
| Zero point vibrational energy | 0.37212984 | Eh |
| Total enthalpy | -1062.87571923 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02920484 | Eh |
| Rotational entropy | 0.0158804 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.0660368 | Eh |
| Final Gibbs free energy | -1062.94175603 | Eh |
Report data
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