GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-3-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472378 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C8H12N2Ti |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Ti6 | 2.345989 |
| C1 | C2 | 1.416346 |
| C1 | C5 | 1.414392 |
| C1 | H16 | 1.090024 |
| C2 | Ti6 | 2.366890 |
| C2 | C3 | 1.416419 |
| C2 | H13 | 1.087847 |
| C3 | Ti6 | 2.384475 |
| C3 | H12 | 1.089285 |
| C3 | C4 | 1.414083 |
| C4 | Ti6 | 2.363206 |
| C4 | H14 | 1.089063 |
| C4 | C5 | 1.418044 |
| C5 | Ti6 | 2.339222 |
| C5 | H15 | 1.089521 |
| Ti6 | N11 | 1.876887 |
| Ti6 | C8 | 2.389608 |
| Ti6 | N10 | 1.897769 |
| Ti6 | C7 | 2.086024 |
| C7 | C8 | 1.498640 |
| C7 | H21 | 1.101910 |
| C7 | H17 | 1.094425 |
| C8 | N10 | 1.402257 |
| C8 | C9 | 1.351309 |
| C9 | H23 | 1.093895 |
| C9 | H22 | 1.090682 |
| N10 | H18 | 1.015019 |
| N11 | H19 | 1.014650 |
| N11 | H20 | 1.018429 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1269.97994341 | Eh |
| Nuclear Repulsion | 844.46710939 | Eh |
| Electronic Energy | -2114.44705280 | Eh |
| One Electron Energy | -3411.28875694 | Eh |
| Two Electron Energy | 1296.84170414 | Eh |
| Potential Energy | -2533.99847239 | Eh |
| Kinetic Energy | 1264.01852898 | Eh |
| Virial Ratio | 2.00471624 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.70918 | 4.54746 | 0.83827 |
| y | -2.15204 | 2.50503 | 0.35299 |
| z | 1.02211 | -1.22504 | -0.20293 |
| μ [Debye] | 2.36877 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1269.97994341 | Eh |
| Dispersion correction | -0.02501072 | Eh |
| Final Single Point Energy | -1270.00698074 | Eh |
| Nuclear Repulsion | 844.46710939 | Eh |
| Zero point vibrational energy | 0.18488201 | Eh |
| Total enthalpy | -1269.80925236 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01522233 | Eh |
| Rotational entropy | 0.01429916 | Eh |
| Translational entropy | 0.01973559 | Eh |
| Final entropy | 0.04925708 | Eh |
| Final Gibbs free energy | -1269.85850945 | Eh |
Report data
This HTML file
