GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/irc_run reaction-23-irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472365 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C14H26NPPt |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.391442 |
| C1 | H16 | 1.092826 |
| C1 | C6 | 1.392672 |
| C2 | H14 | 1.094593 |
| C2 | C3 | 1.402274 |
| C3 | C7 | 1.506228 |
| C3 | C4 | 1.409486 |
| C4 | C5 | 1.416049 |
| C4 | Pt10 | 2.110854 |
| C5 | C6 | 1.396933 |
| C5 | C12 | 1.509250 |
| C6 | H15 | 1.094106 |
| C7 | H20 | 1.100810 |
| C7 | H19 | 1.099481 |
| C7 | C8 | 1.531347 |
| C8 | N9 | 1.459224 |
| C8 | H21 | 1.111031 |
| C8 | H24 | 1.100769 |
| N9 | C25 | 1.450568 |
| N9 | C26 | 1.448546 |
| Pt10 | P13 | 2.343261 |
| Pt10 | H30 | 1.562310 |
| Pt10 | H43 | 1.638724 |
| Pt10 | C11 | 2.099654 |
| C11 | H28 | 1.101555 |
| C11 | H29 | 1.100713 |
| C11 | H27 | 1.099151 |
| C12 | H17 | 1.104209 |
| C12 | H18 | 1.102357 |
| C12 | P13 | 1.845460 |
| P13 | C23 | 1.829699 |
| P13 | C22 | 1.827433 |
| C22 | H41 | 1.099444 |
| C22 | H40 | 1.100823 |
| C22 | H42 | 1.099748 |
| C23 | H37 | 1.100989 |
| C23 | H38 | 1.099155 |
| C23 | H39 | 1.099553 |
| C25 | H33 | 1.111007 |
| C25 | H32 | 1.097223 |
| C25 | H31 | 1.098681 |
| C26 | H35 | 1.111513 |
| C26 | H34 | 1.099544 |
| C26 | H36 | 1.097526 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.19207893 | Eh |
| Nuclear Repulsion | 1706.46705577 | Eh |
| Electronic Energy | -2769.65913469 | Eh |
| One Electron Energy | -4889.64004768 | Eh |
| Two Electron Energy | 2119.98091299 | Eh |
| Potential Energy | -2039.33588338 | Eh |
| Kinetic Energy | 976.14380445 | Eh |
| Virial Ratio | 2.08917567 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.39544 | 5.64568 | -0.74976 |
| y | 115.39042 | -116.11207 | -0.72165 |
| z | 96.37860 | -94.94691 | 1.43169 |
| μ [Debye] | 4.49881 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.19207893 | Eh |
| Dispersion correction | -0.05957452 | Eh |
| Final Single Point Energy | -1063.25165344 | Eh |
| Nuclear Repulsion | 1706.46705577 | Eh |
Report data
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