GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-98-lpd0/3h-ptbu3-98-lpd0-orcasp 3h-ptbu3-98-lpd0-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4562 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C12H27PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P2 | 2.199483 |
| P2 | C4 | 1.948166 |
| P2 | C17 | 1.948207 |
| P2 | C3 | 1.948313 |
| C3 | C30 | 1.537884 |
| C3 | C38 | 1.543766 |
| C3 | C34 | 1.540226 |
| C4 | C13 | 1.537795 |
| C4 | C9 | 1.540254 |
| C4 | C5 | 1.543800 |
| C5 | H8 | 1.103194 |
| C5 | H7 | 1.110516 |
| C5 | H6 | 1.111542 |
| C9 | H10 | 1.108983 |
| C9 | H12 | 1.110904 |
| C9 | H11 | 1.105757 |
| C13 | H16 | 1.106347 |
| C13 | H14 | 1.111655 |
| C13 | H15 | 1.105618 |
| C17 | C18 | 1.538053 |
| C17 | C22 | 1.540305 |
| C17 | C26 | 1.543798 |
| C18 | H21 | 1.106545 |
| C18 | H19 | 1.111671 |
| C18 | H20 | 1.105686 |
| C22 | H23 | 1.110914 |
| C22 | H24 | 1.108982 |
| C22 | H25 | 1.105730 |
| C26 | H29 | 1.103155 |
| C26 | H27 | 1.110537 |
| C26 | H28 | 1.111531 |
| C30 | H32 | 1.106445 |
| C30 | H31 | 1.105733 |
| C30 | H33 | 1.111667 |
| C34 | H37 | 1.108977 |
| C34 | H35 | 1.110916 |
| C34 | H36 | 1.105706 |
| C38 | H40 | 1.103114 |
| C38 | H39 | 1.111538 |
| C38 | H41 | 1.110510 |
Solvation input
| CPCM Dielectric | -0.00464534Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| P | 2.1200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -940.43160493 | Eh |
| Nuclear Repulsion | 1378.17098414 | Eh |
| Electronic Energy | -2318.60258907 | Eh |
| One Electron Energy | -4079.20399590 | Eh |
| Two Electron Energy | 1760.60140683 | Eh |
| Potential Energy | -1799.38637155 | Eh |
| Kinetic Energy | 858.95476662 | Eh |
| Virial Ratio | 2.09485580 | |
| MP2 Energy | -941.80052495 | Eh |
| Dispersion correction | -0.034181166 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 154.37734 | -153.76926 | 0.60808 |
| y | -0.71471 | 0.71362 | -0.00108 |
| z | -0.04084 | 0.03995 | -0.00089 |
| μ [Debye] | 1.54561 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -940.43160493 | Eh |
| CPCM Dielectric | -0.00464534 | Eh |
| Nuclear Repulsion | 1378.17098414 | Eh |
| MP2 Energy | -941.80052495 | Eh |
| Dispersion correction | -0.034181166 | Eh |
Report data
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