GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS reaction-15-nebts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472450 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C11H29N4Ta |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ta1 | N5 | 2.086128 |
| Ta1 | C6 | 2.341008 |
| Ta1 | N4 | 2.110854 |
| Ta1 | N3 | 2.125459 |
| Ta1 | N2 | 1.990779 |
| N2 | C35 | 1.444435 |
| N2 | C31 | 1.535690 |
| N3 | C15 | 1.508363 |
| N3 | C19 | 1.428360 |
| N4 | C27 | 1.434107 |
| N4 | C23 | 1.429437 |
| N5 | C43 | 1.430746 |
| N5 | C38 | 1.482352 |
| C6 | H8 | 1.089023 |
| C6 | C9 | 1.431462 |
| C6 | H7 | 1.092161 |
| C9 | H10 | 1.102840 |
| C9 | C11 | 1.364912 |
| C11 | H12 | 1.111151 |
| C11 | H13 | 1.089835 |
| H14 | C15 | 1.102084 |
| C15 | H16 | 1.093399 |
| C15 | H17 | 1.096445 |
| H18 | C19 | 1.101551 |
| C19 | H21 | 1.090344 |
| C19 | H20 | 1.108529 |
| H22 | C23 | 1.104826 |
| C23 | H25 | 1.084985 |
| C23 | H24 | 1.119610 |
| H26 | C27 | 1.110925 |
| C27 | H28 | 1.131443 |
| C27 | H29 | 1.086747 |
| H30 | C31 | 1.100798 |
| C31 | H32 | 1.090855 |
| C31 | H33 | 1.096962 |
| H34 | C35 | 1.098772 |
| C35 | H37 | 1.098333 |
| C35 | H36 | 1.101357 |
| C38 | H41 | 1.092882 |
| C38 | H40 | 1.103207 |
| C38 | H39 | 1.097013 |
| H42 | C43 | 1.104500 |
| C43 | H44 | 1.127357 |
| C43 | H45 | 1.089108 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -711.39303015 | Eh |
| Nuclear Repulsion | 1446.84264322 | Eh |
| Electronic Energy | -2158.23567337 | Eh |
| One Electron Energy | -3857.68062196 | Eh |
| Two Electron Energy | 1699.44494859 | Eh |
| Potential Energy | -1377.69712544 | Eh |
| Kinetic Energy | 666.30409529 | Eh |
| Virial Ratio | 2.06767021 |
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.78315 | -0.57735 | 0.20580 |
| y | 15.86670 | -16.08206 | -0.21536 |
| z | -1.99620 | 1.25751 | -0.73869 |
| μ [Debye] | 2.02450 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -711.39303015 | Eh |
| Dispersion correction | -0.05506808 | Eh |
| Final Single Point Energy | -711.35244488 | Eh |
| Nuclear Repulsion | 1446.84264322 | Eh |
Report data
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