GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-1-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472628 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C24H37N3Sc |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C16 | 1.463088 |
| N1 | C20 | 1.473696 |
| N1 | C7 | 1.445883 |
| N1 | Sc45 | 2.337105 |
| N2 | C41 | 1.467997 |
| N2 | C28 | 1.444282 |
| N2 | C37 | 1.472541 |
| N2 | Sc45 | 2.384514 |
| C3 | C6 | 1.461460 |
| C3 | H5 | 1.097438 |
| C3 | Sc45 | 2.250224 |
| C3 | H4 | 1.098370 |
| C6 | C7 | 1.425618 |
| C6 | C14 | 1.416145 |
| C7 | C8 | 1.403008 |
| C8 | H9 | 1.090147 |
| C8 | C10 | 1.386579 |
| C10 | H11 | 1.091524 |
| C10 | C12 | 1.400802 |
| C12 | C14 | 1.383437 |
| C12 | H13 | 1.092401 |
| C14 | H15 | 1.092461 |
| C16 | H18 | 1.096983 |
| C16 | H17 | 1.103099 |
| C16 | H19 | 1.096414 |
| C20 | H22 | 1.097200 |
| C20 | H21 | 1.093903 |
| C20 | H23 | 1.102970 |
| C24 | C27 | 1.483749 |
| C24 | H25 | 1.098361 |
| C24 | H26 | 1.098581 |
| C24 | H64 | 1.394092 |
| C24 | Sc45 | 2.433840 |
| C27 | C28 | 1.423134 |
| C27 | C35 | 1.411445 |
| C28 | C29 | 1.403499 |
| C29 | C31 | 1.386332 |
| C29 | H30 | 1.089237 |
| C31 | C33 | 1.397587 |
| C31 | H32 | 1.091649 |
| C33 | H34 | 1.092206 |
| C33 | C35 | 1.385042 |
| C35 | H36 | 1.092962 |
| C37 | H38 | 1.098068 |
| C37 | H39 | 1.093550 |
| C37 | H40 | 1.102909 |
| C41 | H43 | 1.097393 |
| C41 | H44 | 1.103416 |
| C41 | H42 | 1.093382 |
| Sc45 | C52 | 2.284573 |
| Sc45 | N48 | 2.241449 |
| Sc45 | H64 | 1.898340 |
| C46 | N48 | 1.470201 |
| C46 | H53 | 1.100817 |
| C46 | H54 | 1.108329 |
| C46 | C47 | 1.517824 |
| C47 | H56 | 1.100936 |
| C47 | C49 | 1.523002 |
| C47 | H55 | 1.102495 |
| N48 | C52 | 1.458980 |
| N48 | C51 | 1.471614 |
| C49 | C50 | 1.522801 |
| C49 | H58 | 1.103869 |
| C49 | H57 | 1.100304 |
| C50 | H60 | 1.100405 |
| C50 | H59 | 1.103947 |
| C50 | C51 | 1.515713 |
| C51 | H62 | 1.107579 |
| C51 | H61 | 1.097539 |
| C52 | H63 | 1.098512 |
| C52 | H65 | 1.101449 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1859.26741837 | Eh |
| Nuclear Repulsion | 3436.61850750 | Eh |
| Electronic Energy | -5295.88592587 | Eh |
| One Electron Energy | -9343.18056911 | Eh |
| Two Electron Energy | 4047.29464325 | Eh |
| Potential Energy | -3704.96178218 | Eh |
| Kinetic Energy | 1845.69436381 | Eh |
| Virial Ratio | 2.00735390 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.77209 | 7.18407 | 0.41198 |
| y | -10.16393 | 9.52291 | -0.64101 |
| z | 2.80816 | -2.21177 | 0.59639 |
| μ [Debye] | 2.45952 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1859.26741837 | Eh |
| Dispersion correction | -0.09742053 | Eh |
| Final Single Point Energy | -1859.3648389 | Eh |
| Nuclear Repulsion | 3436.6185075 | Eh |
| Zero point vibrational energy | 0.57176488 | Eh |
| Total enthalpy | -1858.76419965 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04288351 | Eh |
| Rotational entropy | 0.01677886 | Eh |
| Translational entropy | 0.02087833 | Eh |
| Final entropy | 0.0805407 | Eh |
| Final Gibbs free energy | -1858.84474035 | Eh |
Report data
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