GENERAL INFO
| Title: | /3o-davephos/3o-davephos-99-lig/3o-davephos-99-lig-orcasp 3o-davephos-99-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4102 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H36NP |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C40 | 1.884448 |
| P1 | C23 | 1.897847 |
| P1 | C2 | 1.867701 |
| C2 | C11 | 1.424344 |
| C2 | C3 | 1.410966 |
| C3 | H10 | 1.100021 |
| C3 | C4 | 1.403333 |
| C4 | C6 | 1.402020 |
| C4 | H5 | 1.100865 |
| C6 | C8 | 1.401478 |
| C6 | H7 | 1.100727 |
| C8 | C11 | 1.412650 |
| C8 | H9 | 1.101115 |
| C11 | C12 | 1.492497 |
| C12 | C21 | 1.430799 |
| C12 | C13 | 1.407752 |
| C13 | C15 | 1.402472 |
| C13 | H14 | 1.101173 |
| C15 | C17 | 1.401198 |
| C15 | H16 | 1.099926 |
| C17 | H18 | 1.101022 |
| C17 | C19 | 1.401516 |
| C19 | H20 | 1.098153 |
| C19 | C21 | 1.414877 |
| C21 | N22 | 1.407361 |
| N22 | C58 | 1.446269 |
| N22 | C57 | 1.454016 |
| C23 | C24 | 1.534461 |
| C23 | H36 | 1.115845 |
| C23 | C37 | 1.539638 |
| C24 | C25 | 1.537470 |
| C24 | H35 | 1.112137 |
| C24 | H34 | 1.110597 |
| C25 | H27 | 1.113716 |
| C25 | H26 | 1.110870 |
| C25 | C28 | 1.533937 |
| C28 | C31 | 1.533808 |
| C28 | H30 | 1.113606 |
| C28 | H29 | 1.110584 |
| C31 | C37 | 1.534674 |
| C31 | H33 | 1.110685 |
| C31 | H32 | 1.113659 |
| C37 | H39 | 1.109874 |
| C37 | H38 | 1.112954 |
| C40 | C54 | 1.539566 |
| C40 | C41 | 1.540317 |
| C40 | H53 | 1.113797 |
| C41 | H51 | 1.110222 |
| C41 | C42 | 1.535785 |
| C41 | H52 | 1.113936 |
| C42 | H44 | 1.113514 |
| C42 | H43 | 1.110593 |
| C42 | C45 | 1.533545 |
| C45 | H47 | 1.113655 |
| C45 | H46 | 1.110459 |
| C45 | C48 | 1.533700 |
| C48 | H50 | 1.110731 |
| C48 | H49 | 1.113578 |
| C48 | C54 | 1.534544 |
| C54 | H56 | 1.109911 |
| C54 | H55 | 1.112834 |
| C57 | H59 | 1.118954 |
| C57 | H61 | 1.103731 |
| C57 | H60 | 1.110286 |
| C58 | H64 | 1.120078 |
| C58 | H63 | 1.109236 |
| C58 | H62 | 1.107449 |
Solvation input
| CPCM Dielectric | -0.00882048Eh |
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 | -1404.82621954 | Eh |
| Nuclear Repulsion | 2994.36337656 | Eh |
| Electronic Energy | -4399.18959610 | Eh |
| One Electron Energy | -7872.59686393 | Eh |
| Two Electron Energy | 3473.40726784 | Eh |
| Potential Energy | -2804.46723487 | Eh |
| Kinetic Energy | 1399.64101534 | Eh |
| Virial Ratio | 2.00370467 | |
| MP2 Energy | -1406.95295637 | Eh |
| Dispersion correction | -0.051791886 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.03443 | 18.53255 | -0.50187 |
| y | -7.80994 | 8.07600 | 0.26606 |
| z | -0.77472 | 0.51022 | -0.26450 |
| μ [Debye] | 1.59268 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1404.82621954 | Eh |
| CPCM Dielectric | -0.00882048 | Eh |
| Nuclear Repulsion | 2994.36337656 | Eh |
| MP2 Energy | -1406.95295637 | Eh |
| Dispersion correction | -0.051791886 | Eh |
Report data
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