GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-1-nebtsh-ccnv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492508 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C24H37N3Sc |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Sc45 | 2.334231 |
| N1 | C16 | 1.463404 |
| N1 | C20 | 1.473491 |
| N1 | C7 | 1.446273 |
| N2 | Sc45 | 2.389450 |
| N2 | C41 | 1.467734 |
| N2 | C28 | 1.443101 |
| N2 | C37 | 1.472351 |
| C3 | Sc45 | 2.249396 |
| C3 | C6 | 1.462200 |
| C3 | H5 | 1.097401 |
| C3 | H4 | 1.098427 |
| C6 | C7 | 1.425467 |
| C6 | C14 | 1.416008 |
| C7 | C8 | 1.402849 |
| C8 | H9 | 1.090170 |
| C8 | C10 | 1.386610 |
| C10 | H11 | 1.091535 |
| C10 | C12 | 1.400750 |
| C12 | C14 | 1.383536 |
| C12 | H13 | 1.092337 |
| C14 | H15 | 1.092505 |
| C16 | H18 | 1.097070 |
| C16 | H17 | 1.103145 |
| C16 | H19 | 1.096400 |
| C20 | H22 | 1.097312 |
| C20 | H21 | 1.093969 |
| C20 | H23 | 1.102879 |
| C24 | Sc45 | 2.431497 |
| C24 | C27 | 1.482265 |
| C24 | H25 | 1.098214 |
| C24 | H26 | 1.098451 |
| C24 | H64 | 1.394105 |
| C27 | C28 | 1.424254 |
| C27 | C35 | 1.412209 |
| C28 | C29 | 1.404041 |
| C29 | C31 | 1.385879 |
| C29 | H30 | 1.089296 |
| C31 | C33 | 1.398111 |
| C31 | H32 | 1.091609 |
| C33 | H34 | 1.092178 |
| C33 | C35 | 1.384572 |
| C35 | H36 | 1.092898 |
| C37 | H38 | 1.097905 |
| C37 | H39 | 1.093651 |
| C37 | H40 | 1.102911 |
| C41 | H44 | 1.103484 |
| C41 | H42 | 1.093450 |
| C41 | H43 | 1.097482 |
| Sc45 | H64 | 1.900053 |
| Sc45 | C52 | 2.285663 |
| Sc45 | N48 | 2.246698 |
| C46 | N48 | 1.470220 |
| C46 | H53 | 1.100486 |
| C46 | H54 | 1.108334 |
| C46 | C47 | 1.518161 |
| C47 | H55 | 1.102333 |
| C47 | C49 | 1.522964 |
| C47 | H56 | 1.100913 |
| N48 | C51 | 1.471978 |
| N48 | C52 | 1.458936 |
| C49 | H58 | 1.103816 |
| C49 | C50 | 1.522782 |
| C49 | H57 | 1.100313 |
| C50 | H59 | 1.104105 |
| C50 | H60 | 1.100480 |
| C50 | C51 | 1.515447 |
| C51 | H62 | 1.107636 |
| C51 | H61 | 1.097299 |
| C52 | H65 | 1.101545 |
| C52 | H63 | 1.098427 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1859.26391425 | Eh |
| Nuclear Repulsion | 3431.00673191 | Eh |
| Electronic Energy | -5290.27064616 | Eh |
| One Electron Energy | -9331.96396989 | Eh |
| Two Electron Energy | 4041.69332372 | Eh |
| Potential Energy | -3704.86146984 | Eh |
| Kinetic Energy | 1845.59755559 | Eh |
| Virial Ratio | 2.00740484 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.81822 | 7.24288 | 0.42466 |
| y | -10.31995 | 9.70240 | -0.61755 |
| z | 2.81678 | -2.22162 | 0.59516 |
| μ [Debye] | 2.43259 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1859.26391425 | Eh |
| Dispersion correction | -0.09747374 | Eh |
| Final Single Point Energy | -1859.36496859 | Eh |
| Nuclear Repulsion | 3431.00673191 | Eh |
| Zero point vibrational energy | 0.57141532 | Eh |
| Total enthalpy | -1858.76096897 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04269565 | Eh |
| Rotational entropy | 0.01678881 | Eh |
| Translational entropy | 0.02087833 | Eh |
| Final entropy | 0.0803628 | Eh |
| Final Gibbs free energy | -1858.84133176 | Eh |
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