GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_freq reaction-2-nebts-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472467 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C18H30N2Sc |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C19 | 1.491069 |
| N1 | C15 | 1.465572 |
| N1 | C6 | 1.461114 |
| N1 | Sc23 | 2.451612 |
| C2 | C5 | 1.482727 |
| C2 | H3 | 1.105143 |
| C2 | H4 | 1.095857 |
| C2 | Sc23 | 2.188111 |
| C5 | C13 | 1.414924 |
| C5 | C6 | 1.423604 |
| C5 | Sc23 | 2.472878 |
| C6 | C7 | 1.398350 |
| C6 | Sc23 | 2.540523 |
| C7 | C9 | 1.397572 |
| C7 | H8 | 1.090555 |
| C9 | H10 | 1.089383 |
| C9 | C11 | 1.396703 |
| C11 | C13 | 1.386667 |
| C11 | H12 | 1.094923 |
| C13 | H14 | 1.092353 |
| C15 | H17 | 1.093522 |
| C15 | H16 | 1.103324 |
| C15 | H18 | 1.095352 |
| C19 | H22 | 1.098732 |
| C19 | H21 | 1.098684 |
| C19 | H20 | 1.092091 |
| Sc23 | N26 | 2.227914 |
| Sc23 | C45 | 2.175737 |
| C24 | H31 | 1.113753 |
| C24 | C25 | 1.529262 |
| C24 | H32 | 1.106975 |
| C24 | N26 | 1.466727 |
| C25 | C27 | 1.522175 |
| C25 | H34 | 1.100301 |
| C25 | H33 | 1.111465 |
| N26 | C30 | 1.464041 |
| N26 | C29 | 1.473667 |
| C27 | H36 | 1.099004 |
| C27 | H35 | 1.093401 |
| C27 | C28 | 1.516749 |
| C28 | H37 | 1.104888 |
| C28 | C29 | 1.511064 |
| C28 | H38 | 1.101794 |
| C29 | H40 | 1.112007 |
| C29 | H39 | 1.100087 |
| C30 | H42 | 1.103492 |
| C30 | H41 | 1.099465 |
| C30 | C43 | 1.592163 |
| C43 | C48 | 1.530794 |
| C43 | C45 | 1.523809 |
| C43 | H44 | 1.105523 |
| C45 | H46 | 1.100290 |
| C45 | H47 | 1.098052 |
| C48 | H49 | 1.099773 |
| C48 | H50 | 1.128457 |
| C48 | H51 | 1.100740 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1572.17409897 | Eh |
| Nuclear Repulsion | 2211.57319633 | Eh |
| Electronic Energy | -3783.74729530 | Eh |
| One Electron Energy | -6516.41230482 | Eh |
| Two Electron Energy | 2732.66500952 | Eh |
| Potential Energy | -3133.83829793 | Eh |
| Kinetic Energy | 1561.66419896 | Eh |
| Virial Ratio | 2.00672994 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.92286 | -3.94640 | -0.02354 |
| y | -11.63088 | 10.65123 | -0.97965 |
| z | 3.91680 | -2.31906 | 1.59774 |
| μ [Debye] | 4.76412 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1572.17409897 | Eh |
| Dispersion correction | -0.06710681 | Eh |
| Final Single Point Energy | -1572.24120577 | Eh |
| Nuclear Repulsion | 2211.57319633 | Eh |
| Zero point vibrational energy | 0.45259062 | Eh |
| Total enthalpy | -1571.76682639 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03077791 | Eh |
| Rotational entropy | 0.01613553 | Eh |
| Translational entropy | 0.02051597 | Eh |
| Final entropy | 0.06742942 | Eh |
| Final Gibbs free energy | -1571.83425581 | Eh |
Report data
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