GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-98-lpd0/3e-pcy3-98-lpd0-orcasp 3e-pcy3-98-lpd0-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4778 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C18H33PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P2 | 2.195198 |
| P2 | C11 | 1.889966 |
| P2 | C37 | 1.889679 |
| P2 | C19 | 1.889698 |
| C3 | C4 | 1.533312 |
| C3 | C14 | 1.533783 |
| C3 | H17 | 1.110359 |
| C3 | H18 | 1.113608 |
| C4 | H7 | 1.113618 |
| C4 | H6 | 1.110442 |
| C4 | C5 | 1.532475 |
| C5 | H10 | 1.110642 |
| C5 | H9 | 1.113570 |
| C5 | C8 | 1.537637 |
| C8 | C11 | 1.540075 |
| C8 | H12 | 1.106331 |
| C8 | H13 | 1.112477 |
| C11 | H51 | 1.115508 |
| C11 | C14 | 1.541997 |
| C14 | H16 | 1.114093 |
| C14 | H15 | 1.111755 |
| C19 | H53 | 1.115474 |
| C19 | C20 | 1.542044 |
| C19 | C30 | 1.540316 |
| C20 | H22 | 1.111756 |
| C20 | C21 | 1.533860 |
| C20 | H23 | 1.114112 |
| C21 | H25 | 1.113595 |
| C21 | H26 | 1.110349 |
| C21 | C24 | 1.533272 |
| C24 | H29 | 1.113609 |
| C24 | H28 | 1.110458 |
| C24 | C27 | 1.532409 |
| C27 | H32 | 1.110658 |
| C27 | H31 | 1.113574 |
| C27 | C30 | 1.537732 |
| C30 | H34 | 1.112436 |
| C30 | H33 | 1.106360 |
| C35 | H50 | 1.113557 |
| C35 | C36 | 1.537699 |
| C35 | H49 | 1.110648 |
| C35 | C44 | 1.532423 |
| C36 | H39 | 1.112490 |
| C36 | H38 | 1.106323 |
| C36 | C37 | 1.540220 |
| C37 | H52 | 1.115498 |
| C37 | C40 | 1.542019 |
| C40 | H43 | 1.114104 |
| C40 | H42 | 1.111761 |
| C40 | C41 | 1.533893 |
| C41 | H46 | 1.110347 |
| C41 | H45 | 1.113603 |
| C41 | C44 | 1.533274 |
| C44 | H48 | 1.113625 |
| C44 | H47 | 1.110444 |
Solvation input
| CPCM Dielectric | -0.00465692Eh |
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 | -1171.99773567 | Eh |
| Nuclear Repulsion | 2081.38487042 | Eh |
| Electronic Energy | -3253.38260609 | Eh |
| One Electron Energy | -5793.45291644 | Eh |
| Two Electron Energy | 2540.07031036 | Eh |
| Potential Energy | -2261.53990849 | Eh |
| Kinetic Energy | 1089.54217282 | Eh |
| Virial Ratio | 2.07567909 | |
| MP2 Energy | -1173.7927511 | Eh |
| Dispersion correction | -0.041359624 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.97427 | 9.93938 | -0.03489 |
| y | -46.15115 | 45.99627 | -0.15488 |
| z | 186.27659 | -185.64743 | 0.62915 |
| μ [Debye] | 1.64931 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1171.99773567 | Eh |
| CPCM Dielectric | -0.00465692 | Eh |
| Nuclear Repulsion | 2081.38487042 | Eh |
| MP2 Energy | -1173.7927511 | Eh |
| Dispersion correction | -0.041359624 | Eh |
Report data
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