GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-2-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472376 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C18H30N2Sc |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C19 | 1.467492 |
| N1 | C6 | 1.453112 |
| N1 | C15 | 1.463276 |
| N1 | Sc23 | 2.241846 |
| C2 | H4 | 1.094778 |
| C2 | C5 | 1.457346 |
| C2 | H3 | 1.099661 |
| C2 | Sc23 | 2.222199 |
| C5 | C6 | 1.431480 |
| C5 | C13 | 1.418047 |
| C5 | Sc23 | 2.495420 |
| C6 | C7 | 1.405503 |
| C6 | Sc23 | 2.488126 |
| C7 | H8 | 1.090600 |
| C7 | C9 | 1.383644 |
| C9 | H10 | 1.091400 |
| C9 | C11 | 1.402799 |
| C11 | H12 | 1.092302 |
| C11 | C13 | 1.381055 |
| C13 | H14 | 1.092573 |
| C15 | H16 | 1.102704 |
| C15 | H18 | 1.103327 |
| C15 | H17 | 1.099088 |
| C19 | H20 | 1.096279 |
| C19 | H22 | 1.102727 |
| C19 | H21 | 1.098584 |
| Sc23 | C30 | 2.185935 |
| Sc23 | C45 | 2.463945 |
| Sc23 | N26 | 2.181635 |
| C24 | N26 | 1.468950 |
| C24 | C25 | 1.517663 |
| C24 | H31 | 1.101622 |
| C24 | H32 | 1.106850 |
| C25 | H34 | 1.100614 |
| C25 | C27 | 1.522152 |
| C25 | H33 | 1.103516 |
| N26 | C29 | 1.472045 |
| N26 | C30 | 1.450887 |
| C27 | H36 | 1.104003 |
| C27 | H35 | 1.100066 |
| C27 | C28 | 1.522104 |
| C28 | H38 | 1.100433 |
| C28 | C29 | 1.518174 |
| C28 | H37 | 1.101267 |
| C29 | H40 | 1.107957 |
| C29 | H39 | 1.108238 |
| C30 | H42 | 1.102496 |
| C30 | H41 | 1.099856 |
| C43 | C45 | 1.356063 |
| C43 | H44 | 1.095550 |
| C43 | C48 | 1.489125 |
| C45 | H47 | 1.096758 |
| C45 | H46 | 1.096791 |
| C48 | H49 | 1.098957 |
| C48 | H50 | 1.100101 |
| C48 | H51 | 1.103489 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1572.18121633 | Eh |
| Nuclear Repulsion | 2187.67400113 | Eh |
| Electronic Energy | -3759.85521746 | Eh |
| One Electron Energy | -6468.79260354 | Eh |
| Two Electron Energy | 2708.93738608 | Eh |
| Potential Energy | -3133.98152240 | Eh |
| Kinetic Energy | 1561.80030606 | Eh |
| Virial Ratio | 2.00664676 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.82194 | -4.46547 | -0.64353 |
| y | -11.99192 | 11.64377 | -0.34815 |
| z | 6.32646 | -5.49580 | 0.83066 |
| μ [Debye] | 2.81364 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1572.18121633 | Eh |
| Dispersion correction | -0.06580684 | Eh |
| Final Single Point Energy | -1572.25192429 | Eh |
| Nuclear Repulsion | 2187.67400113 | Eh |
| Zero point vibrational energy | 0.45026895 | Eh |
| Total enthalpy | -1571.77701411 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03669671 | Eh |
| Rotational entropy | 0.01620182 | Eh |
| Translational entropy | 0.02051597 | Eh |
| Final entropy | 0.0734145 | Eh |
| Final Gibbs free energy | -1571.85042861 | Eh |
Report data
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