GENERAL INFO
| Title: | /3e-cymephos/3e-cymephos-16-t2-h2o 3e-cymephos-16-t2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1256 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H46BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.024907 |
| Pd1 | O2 | 1.991995 |
| Pd1 | O7 | 2.178205 |
| Pd1 | P31 | 2.429344 |
| O2 | H3 | 0.977893 |
| O4 | H6 | 0.984526 |
| O4 | H5 | 0.985509 |
| O7 | B9 | 1.384454 |
| O7 | H8 | 1.032177 |
| B9 | O10 | 1.370624 |
| B9 | O11 | 1.375921 |
| O10 | H29 | 0.973457 |
| O11 | H30 | 0.986007 |
| C12 | C13 | 1.397334 |
| C12 | C14 | 1.434680 |
| C13 | H24 | 1.101719 |
| C13 | C17 | 1.429443 |
| C14 | C15 | 1.388127 |
| C14 | H22 | 1.100862 |
| C15 | H23 | 1.102241 |
| C15 | C16 | 1.425865 |
| C16 | C21 | 1.425382 |
| C16 | C17 | 1.442383 |
| C17 | C18 | 1.426428 |
| C18 | H27 | 1.101803 |
| C18 | C19 | 1.387405 |
| C19 | H28 | 1.100838 |
| C19 | C20 | 1.421674 |
| C20 | H25 | 1.100632 |
| C20 | C21 | 1.387567 |
| C21 | H26 | 1.101590 |
| P31 | C32 | 1.883083 |
| P31 | C49 | 1.872895 |
| P31 | C66 | 1.856935 |
| C32 | C46 | 1.537943 |
| C32 | H45 | 1.112161 |
| C32 | C33 | 1.535300 |
| C33 | H43 | 1.109250 |
| C33 | H44 | 1.112591 |
| C33 | C34 | 1.538155 |
| C34 | C37 | 1.533935 |
| C34 | H35 | 1.110492 |
| C34 | H36 | 1.113256 |
| C37 | H38 | 1.110355 |
| C37 | H39 | 1.113586 |
| C37 | C40 | 1.533611 |
| C40 | H42 | 1.110637 |
| C40 | H41 | 1.113052 |
| C40 | C46 | 1.533770 |
| C46 | H48 | 1.107466 |
| C46 | H47 | 1.110974 |
| C49 | H62 | 1.113652 |
| C49 | C63 | 1.540280 |
| C49 | C50 | 1.541852 |
| C50 | H61 | 1.114517 |
| C50 | H60 | 1.110738 |
| C50 | C51 | 1.534859 |
| C51 | H53 | 1.113840 |
| C51 | C54 | 1.533083 |
| C51 | H52 | 1.110321 |
| C54 | C57 | 1.533628 |
| C54 | H55 | 1.110433 |
| C54 | H56 | 1.112832 |
| C57 | H58 | 1.114819 |
| C57 | H59 | 1.110261 |
| C57 | C63 | 1.534189 |
| C63 | H65 | 1.109325 |
| C63 | H64 | 1.112954 |
| C66 | C75 | 1.422886 |
| C66 | C67 | 1.414412 |
| C67 | H68 | 1.098936 |
| C67 | C69 | 1.400063 |
| C69 | C71 | 1.401913 |
| C69 | H70 | 1.100460 |
| C71 | H74 | 1.100520 |
| C71 | C72 | 1.398796 |
| C72 | H73 | 1.100698 |
| C72 | C75 | 1.414851 |
| C75 | C76 | 1.497148 |
| C76 | C88 | 1.414676 |
| C76 | C77 | 1.421516 |
| C77 | C82 | 1.412471 |
| C77 | C78 | 1.510702 |
| C78 | H81 | 1.103971 |
| C78 | H79 | 1.110310 |
| C78 | H80 | 1.109359 |
| C82 | H83 | 1.101964 |
| C82 | C84 | 1.403443 |
| C84 | C86 | 1.404862 |
| C84 | H85 | 1.101504 |
| C86 | H87 | 1.098953 |
| C86 | C88 | 1.400597 |
| C88 | H89 | 1.100452 |
Solvation input
| CPCM Dielectric | -0.01659375Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2225.86648293 | Eh |
| Nuclear Repulsion | 6246.86450820 | Eh |
| Electronic Energy | -8472.73099114 | Eh |
| One Electron Energy | -15539.67191871 | Eh |
| Two Electron Energy | 7066.94092757 | Eh |
| Potential Energy | -4364.65125441 | Eh |
| Kinetic Energy | 2138.78477148 | Eh |
| Virial Ratio | 2.04071551 | |
| MP2 Energy | -2229.44795723 | Eh |
| Dispersion correction | -0.084430545 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 71.96717 | -70.04606 | 1.92112 |
| y | 25.62792 | -24.70206 | 0.92586 |
| z | 14.23848 | -13.48584 | 0.75264 |
| μ [Debye] | 5.74827 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2225.86648293 | Eh |
| CPCM Dielectric | -0.01659375 | Eh |
| Nuclear Repulsion | 6246.8645082 | Eh |
| MP2 Energy | -2229.44795723 | Eh |
| Dispersion correction | -0.084430545 | Eh |
Report data
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