GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-1-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472373 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C24H37N3Sc |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C16 | 1.464277 |
| N1 | C20 | 1.472100 |
| N1 | Sc45 | 2.322541 |
| N1 | C7 | 1.450057 |
| N2 | C41 | 1.471406 |
| N2 | C28 | 1.450010 |
| N2 | C37 | 1.473882 |
| N2 | Sc45 | 2.370325 |
| C3 | Sc45 | 2.221722 |
| C3 | C6 | 1.468489 |
| C3 | H5 | 1.097766 |
| C3 | H4 | 1.101951 |
| C6 | C7 | 1.421919 |
| C6 | C14 | 1.412712 |
| C7 | C8 | 1.399990 |
| C8 | H9 | 1.089828 |
| C8 | C10 | 1.387558 |
| C10 | H11 | 1.091606 |
| C10 | C12 | 1.398550 |
| C12 | C14 | 1.385233 |
| C12 | H13 | 1.092298 |
| C14 | H15 | 1.092810 |
| C16 | H19 | 1.096990 |
| C16 | H18 | 1.097632 |
| C16 | H17 | 1.103319 |
| C20 | H23 | 1.103132 |
| C20 | H21 | 1.094884 |
| C20 | H22 | 1.098547 |
| C24 | H25 | 1.097677 |
| C24 | C27 | 1.505204 |
| C24 | H26 | 1.101529 |
| C24 | H64 | 1.106204 |
| C27 | C28 | 1.417645 |
| C27 | C35 | 1.402171 |
| C28 | C29 | 1.403169 |
| C29 | H30 | 1.088292 |
| C29 | C31 | 1.389953 |
| C31 | C33 | 1.391708 |
| C31 | H32 | 1.091783 |
| C33 | C35 | 1.389651 |
| C33 | H34 | 1.091726 |
| C35 | H36 | 1.093105 |
| C37 | H40 | 1.102702 |
| C37 | H39 | 1.092683 |
| C37 | H38 | 1.097199 |
| C41 | H44 | 1.103134 |
| C41 | H43 | 1.096972 |
| C41 | H42 | 1.095578 |
| Sc45 | C52 | 2.174919 |
| Sc45 | N48 | 2.206440 |
| C46 | N48 | 1.466137 |
| C46 | H53 | 1.103003 |
| C46 | H54 | 1.108055 |
| C46 | C47 | 1.519189 |
| C47 | C49 | 1.523333 |
| C47 | H55 | 1.103720 |
| C47 | H56 | 1.101088 |
| N48 | C51 | 1.469122 |
| N48 | C52 | 1.466936 |
| C49 | C50 | 1.523067 |
| C49 | H58 | 1.103865 |
| C49 | H57 | 1.100418 |
| C50 | C51 | 1.516597 |
| C50 | H60 | 1.100552 |
| C50 | H59 | 1.104061 |
| C51 | H62 | 1.107717 |
| C51 | H61 | 1.097521 |
| C52 | H63 | 1.098352 |
| C52 | H65 | 1.101468 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1859.27956538 | Eh |
| Nuclear Repulsion | 3426.72809784 | Eh |
| Electronic Energy | -5286.00766322 | Eh |
| One Electron Energy | -9323.64858844 | Eh |
| Two Electron Energy | 4037.64092522 | Eh |
| Potential Energy | -3705.05646361 | Eh |
| Kinetic Energy | 1845.77689822 | Eh |
| Virial Ratio | 2.00731544 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.09042 | 6.48671 | 1.39630 |
| y | -11.34980 | 10.33734 | -1.01246 |
| z | 3.10628 | -2.64480 | 0.46148 |
| μ [Debye] | 4.53815 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1859.27956538 | Eh |
| Dispersion correction | -0.09506874 | Eh |
| Final Single Point Energy | -1859.38337291 | Eh |
| Nuclear Repulsion | 3426.72809784 | Eh |
| Zero point vibrational energy | 0.57460877 | Eh |
| Total enthalpy | -1858.77856728 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04598062 | Eh |
| Rotational entropy | 0.01685036 | Eh |
| Translational entropy | 0.02087833 | Eh |
| Final entropy | 0.08370932 | Eh |
| Final Gibbs free energy | -1858.86227659 | Eh |
Report data
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