GENERAL INFO
| Title: | /3n-cymephos/3n-cymephos-99-lig/3n-cymephos-99-lig-orcasp 3n-cymephos-99-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4156 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H33P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C2 | 1.884265 |
| P1 | C19 | 1.895898 |
| P1 | C36 | 1.865598 |
| C2 | H15 | 1.113542 |
| C2 | C3 | 1.539999 |
| C2 | C16 | 1.540501 |
| C3 | H13 | 1.109937 |
| C3 | H14 | 1.113703 |
| C3 | C4 | 1.534740 |
| C4 | H5 | 1.110480 |
| C4 | C7 | 1.533651 |
| C4 | H6 | 1.113607 |
| C7 | H9 | 1.113514 |
| C7 | H8 | 1.110400 |
| C7 | C10 | 1.533535 |
| C10 | C16 | 1.535918 |
| C10 | H11 | 1.113554 |
| C10 | H12 | 1.110523 |
| C16 | H18 | 1.110096 |
| C16 | H17 | 1.113806 |
| C19 | C33 | 1.534953 |
| C19 | H32 | 1.115457 |
| C19 | C20 | 1.538801 |
| C20 | C21 | 1.534803 |
| C20 | H31 | 1.112606 |
| C20 | H30 | 1.109546 |
| C21 | H22 | 1.110625 |
| C21 | C24 | 1.533636 |
| C21 | H23 | 1.113590 |
| C24 | H26 | 1.113589 |
| C24 | H25 | 1.110490 |
| C24 | C27 | 1.533470 |
| C27 | C33 | 1.537448 |
| C27 | H29 | 1.110776 |
| C27 | H28 | 1.113678 |
| C33 | H34 | 1.112319 |
| C33 | H35 | 1.110029 |
| C36 | C45 | 1.423820 |
| C36 | C37 | 1.412207 |
| C37 | H44 | 1.099984 |
| C37 | C38 | 1.402002 |
| C38 | C40 | 1.402367 |
| C38 | H39 | 1.100869 |
| C40 | H41 | 1.100719 |
| C40 | C42 | 1.401051 |
| C42 | C45 | 1.412399 |
| C42 | H43 | 1.100916 |
| C45 | C46 | 1.497307 |
| C46 | C47 | 1.421553 |
| C46 | C58 | 1.410533 |
| C47 | C52 | 1.408652 |
| C47 | C48 | 1.504818 |
| C48 | H50 | 1.112111 |
| C48 | H49 | 1.107047 |
| C48 | H51 | 1.108298 |
| C52 | C54 | 1.401981 |
| C52 | H53 | 1.101745 |
| C54 | C55 | 1.402225 |
| C54 | H57 | 1.100760 |
| C55 | H56 | 1.100574 |
| C55 | C58 | 1.401401 |
| C58 | H59 | 1.100833 |
Solvation input
| CPCM Dielectric | -0.00851253Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| P | 2.1200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1310.46885223 | Eh |
| Nuclear Repulsion | 2587.95771220 | Eh |
| Electronic Energy | -3898.42656443 | Eh |
| One Electron Energy | -6933.27980613 | Eh |
| Two Electron Energy | 3034.85324170 | Eh |
| Potential Energy | -2616.12977432 | Eh |
| Kinetic Energy | 1305.66092208 | Eh |
| Virial Ratio | 2.00368237 | |
| MP2 Energy | -1312.41716149 | Eh |
| Dispersion correction | -0.046875862 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.82543 | 18.35171 | -0.47372 |
| y | -9.98980 | 9.97980 | -0.01000 |
| z | 3.24410 | -2.72406 | 0.52004 |
| μ [Debye] | 1.78822 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1310.46885223 | Eh |
| CPCM Dielectric | -0.00851253 | Eh |
| Nuclear Repulsion | 2587.9577122 | Eh |
| MP2 Energy | -1312.41716149 | Eh |
| Dispersion correction | -0.046875862 | Eh |
Report data
This HTML file
