GENERAL INFO
| Title: | 4_deprot_DHP-pos3_mecn_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305239 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C22H43N3P |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.452126 |
| C1 | H29 | 1.090720 |
| C1 | H27 | 1.090266 |
| C1 | H28 | 1.085570 |
| N2 | C3 | 1.451389 |
| N2 | C4 | 1.335308 |
| C3 | H30 | 1.090757 |
| C3 | H32 | 1.090197 |
| C3 | H31 | 1.086196 |
| C4 | N5 | 1.344579 |
| C4 | N24 | 1.337026 |
| N5 | C23 | 1.458910 |
| N5 | C6 | 1.394736 |
| C6 | C7 | 1.329969 |
| C6 | H33 | 1.081750 |
| C7 | C8 | 1.498045 |
| C7 | H34 | 1.083674 |
| C8 | P9 | 1.830653 |
| C8 | C22 | 1.513355 |
| C8 | H35 | 1.099154 |
| P9 | C18 | 1.816296 |
| P9 | C14 | 1.815835 |
| P9 | C10 | 1.809215 |
| C10 | C11 | 1.527198 |
| C10 | H37 | 1.093741 |
| C10 | H36 | 1.092960 |
| C11 | C12 | 1.524161 |
| C11 | H38 | 1.093449 |
| C11 | H39 | 1.093419 |
| C12 | C13 | 1.521956 |
| C12 | H41 | 1.093817 |
| C12 | H40 | 1.093626 |
| C13 | H44 | 1.091235 |
| C13 | H43 | 1.091187 |
| C13 | H42 | 1.090159 |
| C14 | C15 | 1.526263 |
| C14 | H45 | 1.093610 |
| C14 | H46 | 1.091890 |
| C15 | C16 | 1.524457 |
| C15 | H47 | 1.092641 |
| C15 | H48 | 1.092058 |
| C16 | C17 | 1.521549 |
| C16 | H50 | 1.093780 |
| C16 | H49 | 1.093773 |
| C17 | H52 | 1.091209 |
| C17 | H53 | 1.091209 |
| C17 | H51 | 1.090115 |
| C18 | C19 | 1.527068 |
| C18 | H55 | 1.093643 |
| C18 | H54 | 1.093547 |
| C19 | C20 | 1.526388 |
| C19 | H57 | 1.093866 |
| C19 | H56 | 1.091427 |
| C20 | C21 | 1.523278 |
| C20 | H58 | 1.093772 |
| C20 | H59 | 1.092423 |
| C21 | H62 | 1.091747 |
| C21 | H61 | 1.090681 |
| C21 | H60 | 1.090060 |
| C22 | C23 | 1.331225 |
| C23 | H63 | 1.084435 |
| N24 | C25 | 1.452916 |
| N24 | C26 | 1.452500 |
| C25 | H65 | 1.090753 |
| C25 | H64 | 1.090143 |
| C25 | H66 | 1.086177 |
| C26 | H67 | 1.090612 |
| C26 | H68 | 1.090181 |
| C26 | H69 | 1.086606 |
Solvation input
| CPCM Dielectric | -0.09288146Eh |
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 | -1366.18584487 | Eh |
| Nuclear Repulsion | 2747.41933747 | Eh |
| Electronic Energy | -4113.60518234 | Eh |
| One Electron Energy | -7299.85133623 | Eh |
| Two Electron Energy | 3186.24615389 | Eh |
| Potential Energy | -2729.19591968 | Eh |
| Kinetic Energy | 1363.01007481 | Eh |
| Virial Ratio | 2.00232997 | |
| MP2 Energy | -1368.57184512 | Eh |
| Dispersion correction | -0.053014090 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.50051 | 17.13735 | 2.63684 |
| y | -4.31532 | 0.57168 | -3.74363 |
| z | 3.37877 | -3.48018 | -0.10141 |
| μ [Debye] | 11.64189 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1366.18584487 | Eh |
| Final Single Point Energy | -1368.62485921 | |
| CPCM Dielectric | -0.09288146 | Eh |
| Nuclear Repulsion | 2747.41933747 | Eh |
| MP2 Energy | -1368.57184512 | Eh |
| Dispersion correction | -0.053014090 | Eh |
Report data
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