GENERAL INFO
| Title: | 4_H-_at_carbon_mecn_hess |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305276 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C22H45N3P |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.453799 |
| C1 | H29 | 1.099428 |
| C1 | H28 | 1.089608 |
| C1 | H27 | 1.086308 |
| N2 | C26 | 1.452290 |
| N2 | C3 | 1.444625 |
| C3 | N4 | 1.471881 |
| C3 | N23 | 1.434685 |
| C3 | H30 | 1.103162 |
| N4 | C9 | 1.378970 |
| N4 | C5 | 1.374080 |
| C5 | C6 | 1.338096 |
| C5 | H31 | 1.082148 |
| C6 | C7 | 1.500367 |
| C6 | H32 | 1.081328 |
| C7 | P10 | 1.855103 |
| C7 | C8 | 1.500448 |
| C7 | H33 | 1.097714 |
| C8 | C9 | 1.337416 |
| C8 | H34 | 1.081447 |
| C9 | H35 | 1.080563 |
| P10 | C19 | 1.813933 |
| P10 | C15 | 1.813311 |
| P10 | C11 | 1.809532 |
| C11 | C12 | 1.529242 |
| C11 | H37 | 1.093908 |
| C11 | H36 | 1.092671 |
| C12 | C13 | 1.526288 |
| C12 | H39 | 1.093614 |
| C12 | H38 | 1.092959 |
| C13 | C14 | 1.522262 |
| C13 | H40 | 1.093795 |
| C13 | H41 | 1.092356 |
| C14 | H42 | 1.091777 |
| C14 | H43 | 1.090861 |
| C14 | H44 | 1.090041 |
| C15 | C16 | 1.525633 |
| C15 | H46 | 1.093586 |
| C15 | H45 | 1.093284 |
| C16 | C17 | 1.524995 |
| C16 | H47 | 1.093826 |
| C16 | H48 | 1.093409 |
| C17 | C18 | 1.521190 |
| C17 | H50 | 1.093536 |
| C17 | H49 | 1.093444 |
| C18 | H51 | 1.091397 |
| C18 | H52 | 1.091197 |
| C18 | H53 | 1.090101 |
| C19 | C20 | 1.526718 |
| C19 | H55 | 1.094366 |
| C19 | H54 | 1.093834 |
| C20 | C21 | 1.525256 |
| C20 | H57 | 1.093268 |
| C20 | H56 | 1.091312 |
| C21 | C22 | 1.520752 |
| C21 | H58 | 1.093633 |
| C21 | H59 | 1.093608 |
| C22 | H60 | 1.091557 |
| C22 | H62 | 1.091264 |
| C22 | H61 | 1.090049 |
| N23 | C25 | 1.447263 |
| N23 | C24 | 1.445200 |
| C24 | H63 | 1.099370 |
| C24 | H65 | 1.090993 |
| C24 | H64 | 1.090984 |
| C25 | H66 | 1.098492 |
| C25 | H68 | 1.090972 |
| C25 | H67 | 1.088893 |
| C26 | H70 | 1.100303 |
| C26 | H71 | 1.089528 |
| C26 | H69 | 1.087323 |
Solvation input
| CPCM Dielectric | -0.07285321Eh |
Parameters: |
|
| Epsilon | 36.6000 |
| Refrac | 1.3440 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| P | 2.1600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1368.33841609 | Eh |
| Nuclear Repulsion | 2821.21388876 | Eh |
| Electronic Energy | -4189.55230484 | Eh |
| One Electron Energy | -7448.00212569 | Eh |
| Two Electron Energy | 3258.44982085 | Eh |
| Potential Energy | -2727.50146971 | Eh |
| Kinetic Energy | 1359.16305362 | Eh |
| Virial Ratio | 2.00675074 | |
| Dispersion correction | -0.053674749 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.70870 | 10.74795 | -1.96075 |
| y | -4.79864 | 5.07197 | 0.27333 |
| z | 1.20740 | -0.35606 | 0.85134 |
| μ [Debye] | 5.47759 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1368.33841609 | Eh |
| CPCM Dielectric | -0.07285321 | Eh |
| Nuclear Repulsion | 2821.21388876 | Eh |
| Zero point vibrational energy | 0.66690181 | Eh |
| Dispersion correction | -0.053674749 | Eh |
Report data
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