GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-7-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472634 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C7H18N4NbONa |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.716724 |
| N1 | Na4 | 2.357373 |
| N1 | Nb5 | 1.746689 |
| C2 | O3 | 1.203262 |
| O3 | Na4 | 2.224478 |
| Na4 | Nb5 | 3.073327 |
| Na4 | N6 | 2.514343 |
| Nb5 | N7 | 2.007674 |
| Nb5 | N8 | 1.996249 |
| Nb5 | N6 | 2.086608 |
| N6 | C9 | 1.447771 |
| N6 | C20 | 1.444767 |
| N7 | C12 | 1.441778 |
| N7 | C10 | 1.441984 |
| N8 | C16 | 1.440867 |
| N8 | C11 | 1.445489 |
| C9 | H25 | 1.109233 |
| C9 | H26 | 1.103555 |
| C9 | H24 | 1.113436 |
| C10 | H28 | 1.098216 |
| C10 | H27 | 1.109178 |
| C10 | H29 | 1.108621 |
| C11 | H32 | 1.108295 |
| C11 | H31 | 1.099429 |
| C11 | H30 | 1.108333 |
| C12 | H13 | 1.104649 |
| C12 | H14 | 1.108489 |
| C12 | H15 | 1.109030 |
| C16 | H18 | 1.108461 |
| C16 | H19 | 1.108682 |
| C16 | H17 | 1.104537 |
| C20 | H21 | 1.110654 |
| C20 | H23 | 1.110256 |
| C20 | H22 | 1.101882 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -789.89375595 | Eh |
| Nuclear Repulsion | 1107.85348015 | Eh |
| Electronic Energy | -1897.74723609 | Eh |
| One Electron Energy | -3303.83896625 | Eh |
| Two Electron Energy | 1406.09173016 | Eh |
| Potential Energy | -1535.28608059 | Eh |
| Kinetic Energy | 745.39232464 | Eh |
| Virial Ratio | 2.05970203 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.03195 | 12.23148 | 0.19953 |
| y | -7.93459 | 6.08631 | -1.84828 |
| z | -7.31061 | 5.32901 | -1.98160 |
| μ [Debye] | 6.90633 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -789.89375595 | Eh |
| Dispersion correction | -0.03564415 | Eh |
| Final Single Point Energy | -789.9294001 | Eh |
| Nuclear Repulsion | 1107.85348015 | Eh |
| Zero point vibrational energy | 0.25550929 | Eh |
| Total enthalpy | -789.65193355 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03316348 | Eh |
| Rotational entropy | 0.01543099 | Eh |
| Translational entropy | 0.02037988 | Eh |
| Final entropy | 0.06897435 | Eh |
| Final Gibbs free energy | -789.7209079 | Eh |
Report data
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