GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6cn19-t3/3e-pcy3-6cn19-t3-orcasp 3e_pcy3_6cn19_t3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5788 |
| 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 | P23 | 2.369706 |
| Pd1 | C7 | 2.022345 |
| Pd1 | O4 | 2.194702 |
| Pd1 | O2 | 1.980290 |
| O2 | H3 | 0.977020 |
| O4 | H5 | 0.986406 |
| O4 | H6 | 0.978293 |
| C7 | C8 | 1.400649 |
| C7 | C9 | 1.433745 |
| C8 | C12 | 1.428121 |
| C8 | H19 | 1.106089 |
| C9 | C10 | 1.386000 |
| C9 | H17 | 1.101800 |
| C10 | H18 | 1.102139 |
| C10 | C11 | 1.427901 |
| C11 | C16 | 1.419324 |
| C11 | C12 | 1.442868 |
| C12 | C13 | 1.426877 |
| C13 | H21 | 1.101500 |
| C13 | C14 | 1.382955 |
| C14 | H22 | 1.099220 |
| C14 | C15 | 1.432247 |
| C15 | C75 | 1.433202 |
| C15 | C16 | 1.399075 |
| C16 | H20 | 1.100196 |
| P23 | C24 | 1.871902 |
| P23 | C41 | 1.858532 |
| P23 | C58 | 1.870890 |
| C24 | H37 | 1.115934 |
| C24 | C38 | 1.537977 |
| C24 | C25 | 1.540431 |
| C25 | C26 | 1.534714 |
| C25 | H36 | 1.111026 |
| C25 | H35 | 1.113240 |
| C26 | C29 | 1.534817 |
| C26 | H27 | 1.110289 |
| C26 | H28 | 1.114043 |
| C29 | H30 | 1.109992 |
| C29 | H31 | 1.113371 |
| C29 | C32 | 1.534396 |
| C32 | H33 | 1.113396 |
| C32 | H34 | 1.110159 |
| C32 | C38 | 1.537010 |
| C38 | H40 | 1.109289 |
| C38 | H39 | 1.111302 |
| C41 | C54 | 1.536224 |
| C41 | H57 | 1.115065 |
| C41 | C42 | 1.539880 |
| C42 | C45 | 1.534719 |
| C42 | H44 | 1.109471 |
| C42 | H43 | 1.112153 |
| C45 | H53 | 1.112585 |
| C45 | H46 | 1.110338 |
| C45 | C47 | 1.534624 |
| C47 | H49 | 1.110301 |
| C47 | H48 | 1.114026 |
| C47 | C50 | 1.534500 |
| C50 | C54 | 1.536933 |
| C50 | H51 | 1.110502 |
| C50 | H52 | 1.113079 |
| C54 | H55 | 1.112166 |
| C54 | H56 | 1.109904 |
| C58 | C59 | 1.542395 |
| C58 | H71 | 1.114244 |
| C58 | C72 | 1.542572 |
| C59 | H60 | 1.110327 |
| C59 | C62 | 1.534270 |
| C59 | H61 | 1.113881 |
| C62 | H63 | 1.110298 |
| C62 | H64 | 1.113759 |
| C62 | C65 | 1.532457 |
| C65 | H66 | 1.113109 |
| C65 | H70 | 1.110220 |
| C65 | C67 | 1.532324 |
| C67 | H68 | 1.114039 |
| C67 | C72 | 1.534418 |
| C67 | H69 | 1.110151 |
| C72 | H73 | 1.112455 |
| C72 | H74 | 1.109108 |
| C75 | N76 | 1.174880 |
Solvation input
| CPCM Dielectric | -0.01801916Eh |
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 | -1800.00252522 | Eh |
| Nuclear Repulsion | 4145.06471939 | Eh |
| Electronic Energy | -5945.06724461 | Eh |
| One Electron Energy | -10759.24260727 | Eh |
| Two Electron Energy | 4814.17536266 | Eh |
| Potential Energy | -3514.39664290 | Eh |
| Kinetic Energy | 1714.39411768 | Eh |
| Virial Ratio | 2.04993508 | |
| MP2 Energy | -1802.8888991 | Eh |
| Dispersion correction | -0.063443672 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 83.65585 | -78.82991 | 4.82594 |
| y | 0.90663 | 0.61228 | 1.51891 |
| z | -4.89614 | 4.78517 | -0.11097 |
| μ [Debye] | 12.86289 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.00252522 | Eh |
| CPCM Dielectric | -0.01801916 | Eh |
| Nuclear Repulsion | 4145.06471939 | Eh |
| MP2 Energy | -1802.8888991 | Eh |
| Dispersion correction | -0.063443672 | Eh |
Report data
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