GENERAL INFO
| Title: | /3l-phdavephos/3l-phdavephos-99-lig/3l-phdavephos-99-lig-orcasp 3l-phdavephos-99-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4318 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H24NP |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C13 | 1.849993 |
| P1 | C2 | 1.859619 |
| P1 | C24 | 1.862015 |
| C2 | C3 | 1.409845 |
| C2 | C11 | 1.413034 |
| C3 | C5 | 1.405058 |
| C3 | H4 | 1.100475 |
| C5 | H6 | 1.101208 |
| C5 | C7 | 1.402894 |
| C7 | C9 | 1.405551 |
| C7 | H8 | 1.100718 |
| C9 | H10 | 1.101044 |
| C9 | C11 | 1.401078 |
| C11 | H12 | 1.102535 |
| C13 | C14 | 1.413268 |
| C13 | C22 | 1.409432 |
| C14 | H15 | 1.102296 |
| C14 | C16 | 1.402208 |
| C16 | H17 | 1.100956 |
| C16 | C18 | 1.405004 |
| C18 | C20 | 1.403849 |
| C18 | H19 | 1.100627 |
| C20 | C22 | 1.404776 |
| C20 | H21 | 1.101215 |
| C22 | H23 | 1.099609 |
| C24 | C25 | 1.423043 |
| C24 | C51 | 1.410613 |
| C25 | C26 | 1.490996 |
| C25 | C45 | 1.413780 |
| C26 | C27 | 1.427960 |
| C26 | C43 | 1.408372 |
| C27 | C37 | 1.413072 |
| C27 | N28 | 1.413958 |
| N28 | C29 | 1.449738 |
| N28 | C33 | 1.457282 |
| C29 | H30 | 1.107059 |
| C29 | H32 | 1.119316 |
| C29 | H31 | 1.108166 |
| C33 | H36 | 1.108432 |
| C33 | H35 | 1.105025 |
| C33 | H34 | 1.118369 |
| C37 | C39 | 1.401701 |
| C37 | H38 | 1.098099 |
| C39 | C41 | 1.400903 |
| C39 | H40 | 1.100951 |
| C41 | H42 | 1.099973 |
| C41 | C43 | 1.402496 |
| C43 | H44 | 1.101056 |
| C45 | H46 | 1.100947 |
| C45 | C47 | 1.401063 |
| C47 | H50 | 1.100777 |
| C47 | C48 | 1.402988 |
| C48 | H49 | 1.100698 |
| C48 | C51 | 1.402136 |
| C51 | H52 | 1.100994 |
Solvation input
| CPCM Dielectric | -0.01189496Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| P | 2.1200 |
| C | 1.8500 |
| H | 1.2000 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1397.71452033 | Eh |
| Nuclear Repulsion | 2719.69710121 | Eh |
| Electronic Energy | -4117.41162154 | Eh |
| One Electron Energy | -7315.11222399 | Eh |
| Two Electron Energy | 3197.70060245 | Eh |
| Potential Energy | -2790.30945927 | Eh |
| Kinetic Energy | 1392.59493894 | Eh |
| Virial Ratio | 2.00367629 | |
| MP2 Energy | -1399.74326967 | Eh |
| Dispersion correction | -0.047652443 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.59242 | 3.03224 | -0.56018 |
| y | -4.49885 | 3.99640 | -0.50245 |
| z | -7.70084 | 7.53178 | -0.16906 |
| μ [Debye] | 1.96038 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1397.71452033 | Eh |
| CPCM Dielectric | -0.01189496 | Eh |
| Nuclear Repulsion | 2719.69710121 | Eh |
| MP2 Energy | -1399.74326967 | Eh |
| Dispersion correction | -0.047652443 | Eh |
Report data
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