GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6cn20-ts-t3-t4/3e-pcy3-6cn20-ts-t3-t4-orcasp 3e_pcy3_6cn20_ts_t3_t4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5786 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H42NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | H5 | 1.934302 |
| Pd1 | O4 | 2.130334 |
| Pd1 | C7 | 2.215262 |
| Pd1 | O2 | 1.998286 |
| Pd1 | P23 | 2.285926 |
| O2 | H3 | 0.977870 |
| O4 | H5 | 1.282141 |
| O4 | H6 | 0.978649 |
| H5 | C7 | 1.393323 |
| C7 | C9 | 1.434062 |
| C7 | C8 | 1.399443 |
| C8 | H19 | 1.103399 |
| C8 | C12 | 1.424534 |
| C9 | H17 | 1.101679 |
| C9 | C10 | 1.384842 |
| C10 | H18 | 1.101511 |
| C10 | C11 | 1.428585 |
| C11 | C16 | 1.420362 |
| C11 | C12 | 1.444276 |
| C12 | C13 | 1.427200 |
| C13 | H21 | 1.101051 |
| C13 | C14 | 1.382370 |
| C14 | H22 | 1.099028 |
| C14 | C15 | 1.432628 |
| C15 | C75 | 1.433896 |
| C15 | C16 | 1.398401 |
| C16 | H20 | 1.100010 |
| P23 | C24 | 1.892374 |
| P23 | C58 | 1.867705 |
| P23 | C41 | 1.875392 |
| C24 | H37 | 1.112516 |
| C24 | C25 | 1.541607 |
| C24 | C38 | 1.549242 |
| C25 | C26 | 1.533365 |
| C25 | H35 | 1.114302 |
| C25 | H36 | 1.108547 |
| C26 | H28 | 1.110235 |
| C26 | C29 | 1.533700 |
| C26 | H27 | 1.113720 |
| C29 | H31 | 1.109892 |
| C29 | C32 | 1.531840 |
| C29 | H30 | 1.114737 |
| C32 | H34 | 1.115003 |
| C32 | H33 | 1.110228 |
| C32 | C38 | 1.534266 |
| C38 | H39 | 1.107987 |
| C38 | H40 | 1.113555 |
| C41 | C54 | 1.542714 |
| C41 | C42 | 1.540972 |
| C41 | H57 | 1.114570 |
| C42 | H44 | 1.108061 |
| C42 | C45 | 1.534328 |
| C42 | H43 | 1.113277 |
| C45 | C47 | 1.531812 |
| C45 | H53 | 1.113426 |
| C45 | H46 | 1.110207 |
| C47 | H49 | 1.110021 |
| C47 | H48 | 1.113745 |
| C47 | C50 | 1.532065 |
| C50 | H51 | 1.109969 |
| C50 | H52 | 1.113807 |
| C50 | C54 | 1.535128 |
| C54 | H56 | 1.108155 |
| C54 | H55 | 1.111647 |
| C58 | C72 | 1.538938 |
| C58 | H71 | 1.111637 |
| C58 | C59 | 1.541050 |
| C59 | H61 | 1.111311 |
| C59 | C62 | 1.534747 |
| C59 | H60 | 1.108021 |
| C62 | H63 | 1.110281 |
| C62 | H64 | 1.113250 |
| C62 | C65 | 1.533957 |
| C65 | H66 | 1.113866 |
| C65 | H70 | 1.110257 |
| C65 | C67 | 1.533789 |
| C67 | C72 | 1.536308 |
| C67 | H68 | 1.113233 |
| C67 | H69 | 1.110405 |
| C72 | H74 | 1.110796 |
| C72 | H73 | 1.112488 |
| C75 | N76 | 1.174494 |
Solvation input
| CPCM Dielectric | -0.01591995Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.95644874 | Eh |
| Nuclear Repulsion | 4246.08372788 | Eh |
| Electronic Energy | -6046.04017662 | Eh |
| One Electron Energy | -10961.04830413 | Eh |
| Two Electron Energy | 4915.00812750 | Eh |
| Potential Energy | -3514.31909026 | Eh |
| Kinetic Energy | 1714.36264152 | Eh |
| Virial Ratio | 2.04992748 | |
| MP2 Energy | -1802.85366644 | Eh |
| Dispersion correction | -0.065235267 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 58.63103 | -54.73002 | 3.90101 |
| y | -29.85034 | 31.13029 | 1.27995 |
| z | -28.35355 | 27.44678 | -0.90677 |
| μ [Debye] | 10.68716 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.95644874 | Eh |
| CPCM Dielectric | -0.01591995 | Eh |
| Nuclear Repulsion | 4246.08372788 | Eh |
| MP2 Energy | -1802.85366644 | Eh |
| Dispersion correction | -0.065235267 | Eh |
Report data
This HTML file
