GENERAL INFO
| Title: | 4_gas_hess |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305291 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C22H44N3P |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.460949 |
| C1 | H27 | 1.089808 |
| C1 | H28 | 1.089642 |
| C1 | H29 | 1.085946 |
| N2 | C3 | 1.459902 |
| N2 | C4 | 1.326507 |
| C3 | H30 | 1.089528 |
| C3 | H31 | 1.089288 |
| C3 | H32 | 1.086313 |
| C4 | N5 | 1.371585 |
| C4 | N24 | 1.326606 |
| N5 | C23 | 1.402915 |
| N5 | C6 | 1.401197 |
| C6 | C7 | 1.328108 |
| C6 | H33 | 1.080004 |
| C7 | C8 | 1.498872 |
| C7 | H34 | 1.081544 |
| C8 | P9 | 1.858435 |
| C8 | C22 | 1.498414 |
| C8 | H35 | 1.098351 |
| P9 | C18 | 1.813148 |
| P9 | C10 | 1.812356 |
| P9 | C14 | 1.808859 |
| C10 | C11 | 1.532458 |
| C10 | H36 | 1.094008 |
| C10 | H37 | 1.092976 |
| C11 | C12 | 1.528320 |
| C11 | H39 | 1.094180 |
| C11 | H38 | 1.092492 |
| C12 | C13 | 1.521485 |
| C12 | H41 | 1.093143 |
| C12 | H40 | 1.091170 |
| C13 | H43 | 1.091465 |
| C13 | H42 | 1.091153 |
| C13 | H44 | 1.088488 |
| C14 | C15 | 1.530609 |
| C14 | H45 | 1.094242 |
| C14 | H46 | 1.093070 |
| C15 | C16 | 1.526678 |
| C15 | H47 | 1.094496 |
| C15 | H48 | 1.093894 |
| C16 | C17 | 1.520660 |
| C16 | H50 | 1.093277 |
| C16 | H49 | 1.093269 |
| C17 | H53 | 1.090508 |
| C17 | H52 | 1.090358 |
| C17 | H51 | 1.088230 |
| C18 | C19 | 1.531143 |
| C18 | H55 | 1.095257 |
| C18 | H54 | 1.093068 |
| C19 | C20 | 1.528776 |
| C19 | H56 | 1.092779 |
| C19 | H57 | 1.092229 |
| C20 | C21 | 1.521397 |
| C20 | H58 | 1.095389 |
| C20 | H59 | 1.091879 |
| C21 | H60 | 1.090727 |
| C21 | H61 | 1.090622 |
| C21 | H62 | 1.088488 |
| C22 | C23 | 1.328513 |
| C22 | H63 | 1.081727 |
| C23 | H64 | 1.080418 |
| N24 | C25 | 1.460061 |
| N24 | C26 | 1.458629 |
| C25 | H67 | 1.089616 |
| C25 | H66 | 1.089392 |
| C25 | H65 | 1.086075 |
| C26 | H70 | 1.090108 |
| C26 | H69 | 1.089813 |
| C26 | H68 | 1.086067 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1367.37275497 | Eh |
| Nuclear Repulsion | 2771.58531250 | Eh |
| Electronic Energy | -4138.95806747 | Eh |
| One Electron Energy | -7323.98586629 | Eh |
| Two Electron Energy | 3185.02779882 | Eh |
| Potential Energy | -2725.70663150 | Eh |
| Kinetic Energy | 1358.33387653 | Eh |
| Virial Ratio | 2.00665439 | |
| Dispersion correction | -0.051793946 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.70791 | 19.41583 | 3.70792 |
| y | 2.13847 | -1.64068 | 0.49779 |
| z | -2.55292 | 1.83504 | -0.71789 |
| μ [Debye] | 9.68283 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1367.37275497 | Eh |
| Final Single Point Energy | -1367.30997449 | |
| Nuclear Repulsion | 2771.5853125 | Eh |
| Zero point vibrational energy | 0.65829045 | Eh |
| Dispersion correction | -0.051793946 | Eh |
| Total enthalpy | -1366.6181381 | Eh |
| Final Gibbs free energy | -1366.71058185 | Eh |
Report data
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