GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-16-nebtsh-4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492584 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C16H38N5Ta |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ta1 | N4 | 2.023395 |
| Ta1 | N2 | 2.007456 |
| Ta1 | N3 | 2.031618 |
| Ta1 | N6 | 2.103477 |
| Ta1 | N5 | 2.150678 |
| N2 | C11 | 1.443543 |
| N2 | C7 | 1.441867 |
| N3 | C16 | 1.447562 |
| N3 | C20 | 1.436693 |
| N4 | C28 | 1.446286 |
| N4 | C23 | 1.441812 |
| N5 | C31 | 1.445039 |
| N5 | C52 | 1.355191 |
| N6 | C45 | 1.447018 |
| N6 | C52 | 1.365485 |
| C7 | H10 | 1.108014 |
| C7 | H9 | 1.097427 |
| C7 | H8 | 1.108033 |
| C11 | H13 | 1.108056 |
| C11 | H14 | 1.107643 |
| C11 | H12 | 1.099165 |
| H15 | C16 | 1.099489 |
| C16 | H17 | 1.108358 |
| C16 | H18 | 1.107541 |
| H19 | C20 | 1.108420 |
| C20 | H21 | 1.108123 |
| C20 | H22 | 1.096096 |
| C23 | H25 | 1.095194 |
| C23 | H24 | 1.108389 |
| C23 | H26 | 1.107728 |
| H27 | C28 | 1.108284 |
| C28 | H29 | 1.107704 |
| C28 | H30 | 1.098402 |
| C31 | C37 | 1.525755 |
| C31 | H32 | 1.112609 |
| C31 | C33 | 1.524496 |
| C33 | H34 | 1.097506 |
| C33 | H35 | 1.100672 |
| C33 | H36 | 1.101229 |
| C37 | H39 | 1.099082 |
| C37 | H38 | 1.100071 |
| C37 | H40 | 1.101896 |
| H41 | C42 | 1.100957 |
| C42 | H43 | 1.100584 |
| C42 | H44 | 1.097974 |
| C42 | C45 | 1.527666 |
| C45 | C47 | 1.530340 |
| C45 | H46 | 1.103595 |
| C47 | H49 | 1.101734 |
| C47 | H48 | 1.098797 |
| C47 | H50 | 1.101076 |
| H51 | C52 | 1.098295 |
| C53 | H55 | 1.096188 |
| C53 | C56 | 1.392153 |
| C53 | H54 | 1.091891 |
| C56 | C58 | 1.392365 |
| C56 | H57 | 1.097087 |
| C58 | H59 | 1.094080 |
| C58 | H60 | 1.093866 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -961.63634892 | Eh |
| Nuclear Repulsion | 2367.52275689 | Eh |
| Electronic Energy | -3329.15910580 | Eh |
| One Electron Energy | -6031.52104489 | Eh |
| Two Electron Energy | 2702.36193908 | Eh |
| Potential Energy | -1875.25375179 | Eh |
| Kinetic Energy | 913.61740287 | Eh |
| Virial Ratio | 2.05255914 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -74.75416 | 75.25224 | 0.49808 |
| y | 38.85908 | -39.23169 | -0.37261 |
| z | 16.19139 | -15.46075 | 0.73064 |
| μ [Debye] | 2.43900 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -961.63634892 | Eh |
| Dispersion correction | -0.07998883 | Eh |
| Final Single Point Energy | -961.71901561 | Eh |
| Nuclear Repulsion | 2367.52275689 | Eh |
| Zero point vibrational energy | 0.53417478 | Eh |
| Total enthalpy | -961.15141104 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04691697 | Eh |
| Rotational entropy | 0.01631404 | Eh |
| Translational entropy | 0.02109714 | Eh |
| Final entropy | 0.08432814 | Eh |
| Final Gibbs free energy | -961.23573918 | Eh |
Report data
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