GENERAL INFO
| Title: | /3c-phdavephos/3c-phdavephos-11-c4 3c-phdavephos-11-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1401 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H34NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.027912 |
| Pd1 | C7 | 2.233572 |
| Pd1 | C8 | 2.276703 |
| Pd1 | P24 | 2.308059 |
| Pd1 | O2 | 2.002820 |
| O2 | H3 | 0.987264 |
| O4 | H5 | 0.979085 |
| H6 | C7 | 1.100357 |
| C7 | C9 | 1.440395 |
| C7 | C8 | 1.419547 |
| C8 | C12 | 1.444728 |
| C8 | H19 | 1.100090 |
| C9 | C10 | 1.376213 |
| C9 | H17 | 1.099668 |
| C10 | H18 | 1.101504 |
| C10 | C11 | 1.438218 |
| C11 | C16 | 1.419369 |
| C11 | C12 | 1.436961 |
| C12 | C13 | 1.418087 |
| C13 | H22 | 1.100352 |
| C13 | C14 | 1.392798 |
| C14 | H23 | 1.100551 |
| C14 | C15 | 1.415558 |
| C15 | H20 | 1.100585 |
| C15 | C16 | 1.391806 |
| C16 | H21 | 1.101037 |
| P24 | C25 | 1.841095 |
| P24 | C36 | 1.842190 |
| P24 | C47 | 1.861365 |
| C25 | C26 | 1.413816 |
| C25 | C34 | 1.407059 |
| C26 | C28 | 1.401497 |
| C26 | H27 | 1.099883 |
| C28 | H29 | 1.100715 |
| C28 | C30 | 1.405977 |
| C30 | H31 | 1.100845 |
| C30 | C32 | 1.401512 |
| C32 | H33 | 1.099392 |
| C32 | C34 | 1.403950 |
| C34 | H35 | 1.098743 |
| C36 | C37 | 1.416092 |
| C36 | C45 | 1.408620 |
| C37 | H38 | 1.103891 |
| C37 | C39 | 1.400941 |
| C39 | H40 | 1.100657 |
| C39 | C41 | 1.405622 |
| C41 | C43 | 1.402584 |
| C41 | H42 | 1.100688 |
| C43 | C45 | 1.404866 |
| C43 | H44 | 1.100843 |
| C45 | H46 | 1.098465 |
| C47 | C56 | 1.424900 |
| C47 | C48 | 1.409062 |
| C48 | H55 | 1.098540 |
| C48 | C49 | 1.401307 |
| C49 | H50 | 1.100473 |
| C49 | C51 | 1.402269 |
| C51 | C53 | 1.399210 |
| C51 | H52 | 1.100693 |
| C53 | C56 | 1.411660 |
| C53 | H54 | 1.100130 |
| C56 | C57 | 1.492719 |
| C57 | C66 | 1.434786 |
| C57 | C58 | 1.409275 |
| C58 | C60 | 1.402284 |
| C58 | H59 | 1.102184 |
| C60 | C62 | 1.401288 |
| C60 | H61 | 1.100191 |
| C62 | H63 | 1.101360 |
| C62 | C64 | 1.400222 |
| C64 | C66 | 1.421058 |
| C64 | H65 | 1.098012 |
| C66 | N67 | 1.398742 |
| N67 | C72 | 1.445925 |
| N67 | C68 | 1.453140 |
| C68 | H71 | 1.112568 |
| C68 | H69 | 1.100385 |
| C68 | H70 | 1.114505 |
| C72 | H74 | 1.107460 |
| C72 | H75 | 1.119589 |
| C72 | H73 | 1.109745 |
Solvation input
| CPCM Dielectric | -0.02037391Eh |
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 | -2061.16455571 | Eh |
| Nuclear Repulsion | 5671.88359905 | Eh |
| Electronic Energy | -7733.04815476 | Eh |
| One Electron Energy | -14163.48356895 | Eh |
| Two Electron Energy | 6430.43541419 | Eh |
| Potential Energy | -4035.60113934 | Eh |
| Kinetic Energy | 1974.43658363 | Eh |
| Virial Ratio | 2.04392543 | |
| MP2 Energy | -2064.46842643 | Eh |
| Dispersion correction | -0.083283874 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.86679 | -58.48963 | -0.62284 |
| y | -73.59770 | 72.23326 | -1.36444 |
| z | -142.09683 | 138.46273 | -3.63410 |
| μ [Debye] | 9.99296 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2061.16455571 | Eh |
| CPCM Dielectric | -0.02037391 | Eh |
| Nuclear Repulsion | 5671.88359905 | Eh |
| MP2 Energy | -2064.46842643 | Eh |
| Dispersion correction | -0.083283874 | Eh |
Report data
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