GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-2-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472375 |
| 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 | Sc23 | 2.245586 |
| N1 | C19 | 1.469281 |
| N1 | C15 | 1.465379 |
| N1 | C6 | 1.454961 |
| C2 | Sc23 | 2.199307 |
| C2 | H4 | 1.095942 |
| C2 | C5 | 1.467717 |
| C2 | H3 | 1.100797 |
| C5 | Sc23 | 2.480932 |
| C5 | C6 | 1.427616 |
| C5 | C13 | 1.414930 |
| C6 | Sc23 | 2.498740 |
| C6 | C7 | 1.403544 |
| C7 | C9 | 1.383657 |
| C7 | H8 | 1.090327 |
| C9 | H10 | 1.091440 |
| C9 | C11 | 1.400441 |
| C11 | C13 | 1.382076 |
| C11 | H12 | 1.092141 |
| C13 | H14 | 1.092322 |
| C15 | H17 | 1.100086 |
| C15 | H16 | 1.102647 |
| C15 | H18 | 1.101211 |
| C19 | H22 | 1.102597 |
| C19 | H21 | 1.099952 |
| C19 | H20 | 1.095745 |
| Sc23 | C45 | 2.160366 |
| Sc23 | N26 | 2.275149 |
| C24 | C25 | 1.520707 |
| C24 | H32 | 1.107036 |
| C24 | N26 | 1.472115 |
| C24 | H31 | 1.101792 |
| C25 | H33 | 1.111610 |
| C25 | H34 | 1.100283 |
| C25 | C27 | 1.522671 |
| N26 | C30 | 1.480533 |
| N26 | C29 | 1.475970 |
| C27 | H36 | 1.103284 |
| C27 | H35 | 1.100027 |
| C27 | C28 | 1.522057 |
| C28 | H38 | 1.100117 |
| C28 | H37 | 1.113412 |
| C28 | C29 | 1.521826 |
| C29 | H39 | 1.101186 |
| C29 | H40 | 1.106988 |
| C30 | H41 | 1.106189 |
| C30 | H42 | 1.103732 |
| C30 | C43 | 1.529011 |
| C43 | H44 | 1.106035 |
| C43 | C48 | 1.526397 |
| C43 | C45 | 1.533267 |
| C45 | H47 | 1.103177 |
| C45 | H46 | 1.112805 |
| C48 | H51 | 1.099127 |
| C48 | H49 | 1.101951 |
| C48 | H50 | 1.102333 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1572.20827791 | Eh |
| Nuclear Repulsion | 2190.32957925 | Eh |
| Electronic Energy | -3762.53785716 | Eh |
| One Electron Energy | -6474.00568678 | Eh |
| Two Electron Energy | 2711.46782962 | Eh |
| Potential Energy | -3134.13261208 | Eh |
| Kinetic Energy | 1561.92433417 | Eh |
| Virial Ratio | 2.00658415 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.48452 | 2.39328 | 0.90877 |
| y | -13.79791 | 12.76402 | -1.03389 |
| z | 5.42776 | -4.28868 | 1.13909 |
| μ [Debye] | 4.54144 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1572.20827791 | Eh |
| Dispersion correction | -0.06545485 | Eh |
| Final Single Point Energy | -1572.28555792 | Eh |
| Nuclear Repulsion | 2190.32957925 | Eh |
| Zero point vibrational energy | 0.4531127 | Eh |
| Total enthalpy | -1571.80890437 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03447435 | Eh |
| Rotational entropy | 0.0162037 | Eh |
| Translational entropy | 0.02051597 | Eh |
| Final entropy | 0.07119403 | Eh |
| Final Gibbs free energy | -1571.8800984 | Eh |
Report data
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