GENERAL INFO
| Title: | 4_deprot_DHP-pos2_mecn_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305242 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C22H43N3P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.451996 |
| C1 | H27 | 1.091068 |
| C1 | H28 | 1.089968 |
| C1 | H29 | 1.085284 |
| N2 | C3 | 1.452541 |
| N2 | C4 | 1.336877 |
| C3 | H32 | 1.090653 |
| C3 | H30 | 1.090091 |
| C3 | H31 | 1.086463 |
| C4 | N5 | 1.356543 |
| C4 | N24 | 1.328481 |
| N5 | C6 | 1.438805 |
| N5 | C23 | 1.399064 |
| C6 | C7 | 1.348164 |
| C7 | C8 | 1.515057 |
| C7 | H33 | 1.087159 |
| C8 | P9 | 1.844757 |
| C8 | C22 | 1.492456 |
| C8 | H34 | 1.097287 |
| P9 | C14 | 1.817853 |
| P9 | C10 | 1.812841 |
| P9 | C18 | 1.806209 |
| C10 | C11 | 1.526887 |
| C10 | H35 | 1.093444 |
| C10 | H36 | 1.093215 |
| C11 | C12 | 1.524364 |
| C11 | H37 | 1.093680 |
| C11 | H38 | 1.093489 |
| C12 | C13 | 1.521141 |
| C12 | H40 | 1.093742 |
| C12 | H39 | 1.093626 |
| C13 | H43 | 1.091249 |
| C13 | H42 | 1.091153 |
| C13 | H41 | 1.090135 |
| C14 | C15 | 1.528671 |
| C14 | H45 | 1.093775 |
| C14 | H44 | 1.093657 |
| C15 | C16 | 1.523609 |
| C15 | H46 | 1.093316 |
| C15 | H47 | 1.091779 |
| C16 | C17 | 1.521960 |
| C16 | H49 | 1.093668 |
| C16 | H48 | 1.093659 |
| C17 | H50 | 1.091190 |
| C17 | H51 | 1.091171 |
| C17 | H52 | 1.090038 |
| C18 | C19 | 1.527818 |
| C18 | H53 | 1.093330 |
| C18 | H54 | 1.092459 |
| C19 | C20 | 1.526833 |
| C19 | H56 | 1.093486 |
| C19 | H55 | 1.093216 |
| C20 | C21 | 1.522630 |
| C20 | H58 | 1.093866 |
| C20 | H57 | 1.092499 |
| C21 | H61 | 1.091520 |
| C21 | H59 | 1.091096 |
| C21 | H60 | 1.090155 |
| C22 | C23 | 1.330531 |
| C22 | H62 | 1.081244 |
| C23 | H63 | 1.083026 |
| N24 | C25 | 1.451788 |
| N24 | C26 | 1.450244 |
| C25 | H66 | 1.090638 |
| C25 | H65 | 1.090507 |
| C25 | H64 | 1.086549 |
| C26 | H69 | 1.091155 |
| C26 | H67 | 1.088532 |
| C26 | H68 | 1.085107 |
Solvation input
| CPCM Dielectric | -0.09096588Eh |
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 | -1366.19295558 | Eh |
| Nuclear Repulsion | 2780.97702567 | Eh |
| Electronic Energy | -4147.16998124 | Eh |
| One Electron Energy | -7366.49473561 | Eh |
| Two Electron Energy | 3219.32475437 | Eh |
| Potential Energy | -2729.22116737 | Eh |
| Kinetic Energy | 1363.02821179 | Eh |
| Virial Ratio | 2.00232185 | |
| MP2 Energy | -1368.57827944 | Eh |
| Dispersion correction | -0.053694467 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.32845 | 14.62216 | 0.29371 |
| y | -7.93955 | 5.76020 | -2.17935 |
| z | 0.68360 | 1.25339 | 1.93699 |
| μ [Debye] | 7.44870 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1366.19295558 | Eh |
| CPCM Dielectric | -0.09096588 | Eh |
| Nuclear Repulsion | 2780.97702567 | Eh |
| MP2 Energy | -1368.57827944 | Eh |
| Dispersion correction | -0.053694467 | Eh |
Report data
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