GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/irc_run reaction-1-irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472344 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C24H37N3Sc |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Sc45 | 2.333810 |
| N1 | C16 | 1.463401 |
| N1 | C20 | 1.473477 |
| N1 | C7 | 1.446306 |
| N2 | Sc45 | 2.389376 |
| N2 | C41 | 1.467745 |
| N2 | C28 | 1.443133 |
| N2 | C37 | 1.472355 |
| C3 | Sc45 | 2.249341 |
| C3 | C6 | 1.462082 |
| C3 | H5 | 1.097400 |
| C3 | H4 | 1.098445 |
| C6 | C7 | 1.425496 |
| C6 | C14 | 1.416003 |
| C7 | C8 | 1.402863 |
| C8 | H9 | 1.090169 |
| C8 | C10 | 1.386606 |
| C10 | H11 | 1.091534 |
| C10 | C12 | 1.400735 |
| C12 | C14 | 1.383524 |
| C12 | H13 | 1.092337 |
| C14 | H15 | 1.092501 |
| C16 | H18 | 1.097067 |
| C16 | H17 | 1.103143 |
| C16 | H19 | 1.096412 |
| C20 | H22 | 1.097320 |
| C20 | H21 | 1.093972 |
| C20 | H23 | 1.102879 |
| C24 | Sc45 | 2.431724 |
| C24 | C27 | 1.482261 |
| C24 | H25 | 1.098229 |
| C24 | H26 | 1.098467 |
| C24 | H64 | 1.394132 |
| C27 | C28 | 1.424215 |
| C27 | C35 | 1.412186 |
| C28 | C29 | 1.404027 |
| C29 | C31 | 1.385898 |
| C29 | H30 | 1.089296 |
| C31 | C33 | 1.398098 |
| C31 | H32 | 1.091608 |
| C33 | H34 | 1.092177 |
| C33 | C35 | 1.384595 |
| C35 | H36 | 1.092898 |
| C37 | H38 | 1.097910 |
| C37 | H39 | 1.093645 |
| C37 | H40 | 1.102912 |
| C41 | H44 | 1.103484 |
| C41 | H42 | 1.093447 |
| C41 | H43 | 1.097479 |
| Sc45 | H64 | 1.900112 |
| Sc45 | C52 | 2.285690 |
| Sc45 | N48 | 2.246729 |
| C46 | N48 | 1.470212 |
| C46 | H53 | 1.100494 |
| C46 | H54 | 1.108334 |
| C46 | C47 | 1.518164 |
| C47 | H55 | 1.102342 |
| C47 | C49 | 1.522965 |
| C47 | H56 | 1.100915 |
| N48 | C51 | 1.471958 |
| N48 | C52 | 1.458874 |
| C49 | H58 | 1.103817 |
| C49 | C50 | 1.522782 |
| C49 | H57 | 1.100312 |
| C50 | H59 | 1.104091 |
| C50 | H60 | 1.100479 |
| C50 | C51 | 1.515441 |
| C51 | H62 | 1.107637 |
| C51 | H61 | 1.097298 |
| C52 | H65 | 1.101550 |
| C52 | H63 | 1.098438 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1859.26749687 | Eh |
| Nuclear Repulsion | 3437.85047421 | Eh |
| Electronic Energy | -5297.11797108 | Eh |
| One Electron Energy | -9345.63520261 | Eh |
| Two Electron Energy | 4048.51723153 | Eh |
| Potential Energy | -3704.96245043 | Eh |
| Kinetic Energy | 1845.69495356 | Eh |
| Virial Ratio | 2.00735362 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.81711 | 7.24264 | 0.42554 |
| y | -10.32162 | 9.70410 | -0.61751 |
| z | 2.80534 | -2.21026 | 0.59508 |
| μ [Debye] | 2.43339 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1859.26749687 | Eh |
| Dispersion correction | -0.09747181 | Eh |
| Final Single Point Energy | -1859.36496868 | Eh |
| Nuclear Repulsion | 3437.85047421 | Eh |
Report data
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