GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-25-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472652 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H15BN6Pt |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.333977 |
| C1 | H27 | 1.087238 |
| C1 | C5 | 1.398711 |
| N2 | Pt12 | 2.071980 |
| N2 | N3 | 1.340177 |
| N3 | C4 | 1.343731 |
| N3 | B6 | 1.549015 |
| C4 | H23 | 1.087269 |
| C4 | C5 | 1.387418 |
| C5 | H25 | 1.086373 |
| B6 | H21 | 1.213813 |
| B6 | N13 | 1.529711 |
| B6 | N7 | 1.545804 |
| N7 | C11 | 1.345283 |
| N7 | N8 | 1.337664 |
| N8 | C9 | 1.332203 |
| N8 | Pt12 | 2.166698 |
| C9 | H26 | 1.088444 |
| C9 | C10 | 1.400760 |
| C10 | C11 | 1.386784 |
| C10 | H24 | 1.086517 |
| C11 | H22 | 1.087373 |
| Pt12 | C30 | 2.150787 |
| Pt12 | H32 | 1.588251 |
| Pt12 | H29 | 1.554323 |
| N13 | N14 | 1.335970 |
| N13 | C17 | 1.351168 |
| N14 | C15 | 1.326987 |
| C15 | C16 | 1.408633 |
| C15 | H18 | 1.089882 |
| C16 | C17 | 1.384685 |
| C16 | H20 | 1.087118 |
| C17 | H19 | 1.087932 |
| H28 | C30 | 1.101044 |
| C30 | H32 | 1.403338 |
| C30 | H33 | 1.097606 |
| C30 | H31 | 1.098384 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -861.46980014 | Eh |
| Nuclear Repulsion | 1553.28361510 | Eh |
| Electronic Energy | -2414.75341524 | Eh |
| One Electron Energy | -4302.65223805 | Eh |
| Two Electron Energy | 1887.89882281 | Eh |
| Potential Energy | -1636.68163515 | Eh |
| Kinetic Energy | 775.21183501 | Eh |
| Virial Ratio | 2.11127019 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.56667 | -160.62532 | -0.05865 |
| y | -49.99245 | 49.75452 | -0.23794 |
| z | 59.22499 | -58.69794 | 0.52704 |
| μ [Debye] | 1.47737 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -861.46980014 | Eh |
| Dispersion correction | -0.04255894 | Eh |
| Final Single Point Energy | -861.51235908 | Eh |
| Nuclear Repulsion | 1553.2836151 | Eh |
| Zero point vibrational energy | 0.25656843 | Eh |
| Total enthalpy | -861.23832757 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02420245 | Eh |
| Rotational entropy | 0.01591847 | Eh |
| Translational entropy | 0.02092105 | Eh |
| Final entropy | 0.06104196 | Eh |
| Final Gibbs free energy | -861.29936953 | Eh |
Report data
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