GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-4-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472631 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H22MnNO2P2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | Mn13 | 2.208498 |
| P1 | C16 | 1.829479 |
| P1 | C27 | 1.833581 |
| P1 | C5 | 1.851532 |
| N2 | Mn13 | 2.075082 |
| N2 | C4 | 1.438926 |
| N2 | C3 | 1.436118 |
| C3 | H20 | 1.119724 |
| C3 | C8 | 1.528150 |
| C3 | H21 | 1.107500 |
| C4 | H24 | 1.113202 |
| C4 | C5 | 1.537982 |
| C4 | H23 | 1.113987 |
| C5 | H7 | 1.100523 |
| C5 | H6 | 1.100975 |
| C8 | H9 | 1.102358 |
| C8 | H22 | 1.102985 |
| C8 | P10 | 1.839207 |
| P10 | Mn13 | 2.223492 |
| P10 | C18 | 1.827389 |
| P10 | C25 | 1.832281 |
| C11 | Mn13 | 1.765450 |
| C11 | O12 | 1.157744 |
| Mn13 | C14 | 1.770275 |
| Mn13 | H30 | 1.719090 |
| Mn13 | H29 | 1.670380 |
| C14 | O15 | 1.158253 |
| C16 | H34 | 1.100452 |
| C16 | H33 | 1.099031 |
| C16 | H17 | 1.100543 |
| C18 | H37 | 1.100271 |
| C18 | H19 | 1.099251 |
| C18 | H38 | 1.100343 |
| C25 | H26 | 1.101133 |
| C25 | H35 | 1.098944 |
| C25 | H36 | 1.100000 |
| C27 | H32 | 1.100267 |
| C27 | H28 | 1.099767 |
| C27 | H31 | 1.100852 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2431.27662205 | Eh |
| Nuclear Repulsion | 2006.43226631 | Eh |
| Electronic Energy | -4437.70888837 | Eh |
| One Electron Energy | -7340.85165077 | Eh |
| Two Electron Energy | 2903.14276240 | Eh |
| Potential Energy | -4852.33351506 | Eh |
| Kinetic Energy | 2421.05689300 | Eh |
| Virial Ratio | 2.00422119 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00809 | -0.08002 | -0.08811 |
| y | -13.99348 | 13.07549 | -0.91798 |
| z | -4.42291 | 4.23925 | -0.18366 |
| μ [Debye] | 2.39008 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2431.27662205 | Eh |
| Dispersion correction | -0.05119901 | Eh |
| Final Single Point Energy | -2431.32782106 | Eh |
| Nuclear Repulsion | 2006.43226631 | Eh |
| Zero point vibrational energy | 0.3058889 | Eh |
| Total enthalpy | -2431.00144829 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02894733 | Eh |
| Rotational entropy | 0.01569415 | Eh |
| Translational entropy | 0.02045142 | Eh |
| Final entropy | 0.0650929 | Eh |
| Final Gibbs free energy | -2431.06654119 | Eh |
Report data
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