GENERAL INFO
| Title: | /3g-sphos/3g-sphos-12-ts-rxt-t1 3g-sphos-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1183 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H46BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.081362 |
| Pd1 | O2 | 1.974476 |
| Pd1 | P28 | 2.209854 |
| O2 | H3 | 0.981715 |
| O4 | B7 | 1.579185 |
| O4 | H6 | 0.983605 |
| O5 | B7 | 1.430287 |
| O5 | H26 | 0.973830 |
| B7 | C9 | 1.628590 |
| B7 | O8 | 1.488787 |
| O8 | H27 | 0.973301 |
| C9 | C10 | 1.395512 |
| C9 | C11 | 1.430409 |
| C10 | H21 | 1.107508 |
| C10 | C14 | 1.425633 |
| C11 | H19 | 1.101983 |
| C11 | C12 | 1.388667 |
| C12 | C13 | 1.428073 |
| C12 | H20 | 1.102626 |
| C13 | C18 | 1.425917 |
| C13 | C14 | 1.442432 |
| C14 | C15 | 1.425678 |
| C15 | C16 | 1.388067 |
| C15 | H24 | 1.101639 |
| C16 | C17 | 1.422222 |
| C16 | H25 | 1.100924 |
| C17 | C18 | 1.388268 |
| C17 | H22 | 1.100804 |
| C18 | H23 | 1.101794 |
| P28 | C63 | 1.841117 |
| P28 | C46 | 1.871522 |
| P28 | C29 | 1.881108 |
| C29 | H42 | 1.116797 |
| C29 | C43 | 1.546471 |
| C29 | C30 | 1.543092 |
| C30 | C31 | 1.535137 |
| C30 | H40 | 1.106735 |
| C30 | H41 | 1.110473 |
| C31 | H32 | 1.110387 |
| C31 | H33 | 1.114403 |
| C31 | C34 | 1.532287 |
| C34 | H36 | 1.113055 |
| C34 | C37 | 1.531625 |
| C34 | H35 | 1.110385 |
| C37 | H38 | 1.114259 |
| C37 | H39 | 1.109963 |
| C37 | C43 | 1.534695 |
| C43 | H45 | 1.105411 |
| C43 | H44 | 1.112190 |
| C46 | H59 | 1.109436 |
| C46 | C60 | 1.537612 |
| C46 | C47 | 1.536337 |
| C47 | H57 | 1.107496 |
| C47 | C48 | 1.537690 |
| C47 | H58 | 1.113761 |
| C48 | H50 | 1.113411 |
| C48 | H49 | 1.110372 |
| C48 | C51 | 1.532761 |
| C51 | H52 | 1.110372 |
| C51 | C54 | 1.532746 |
| C51 | H53 | 1.113682 |
| C54 | H56 | 1.109993 |
| C54 | C60 | 1.534704 |
| C54 | H55 | 1.113031 |
| C60 | H61 | 1.112108 |
| C60 | H62 | 1.107262 |
| C63 | C64 | 1.414234 |
| C63 | C72 | 1.416675 |
| C64 | H71 | 1.099564 |
| C64 | C65 | 1.399396 |
| C65 | C67 | 1.403553 |
| C65 | H66 | 1.100374 |
| C67 | C69 | 1.398905 |
| C67 | H68 | 1.100542 |
| C69 | C72 | 1.411897 |
| C69 | H70 | 1.100176 |
| C72 | C73 | 1.490951 |
| C73 | C83 | 1.416763 |
| C73 | C74 | 1.413377 |
| C74 | O75 | 1.374200 |
| C74 | C77 | 1.406149 |
| O75 | C76 | 1.428002 |
| C76 | H86 | 1.105534 |
| C76 | H87 | 1.109677 |
| C76 | H88 | 1.110856 |
| C77 | C79 | 1.398684 |
| C77 | H78 | 1.096918 |
| C79 | C80 | 1.403647 |
| C79 | H82 | 1.099476 |
| C80 | H81 | 1.097311 |
| C80 | C83 | 1.409244 |
| C83 | O84 | 1.366203 |
| O84 | C85 | 1.416016 |
| C85 | H89 | 1.105708 |
| C85 | H91 | 1.113379 |
| C85 | H90 | 1.112351 |
Solvation input
| CPCM Dielectric | -0.01892740Eh |
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 | -2338.85879925 | Eh |
| Nuclear Repulsion | 6890.85058241 | Eh |
| Electronic Energy | -9229.70938166 | Eh |
| One Electron Energy | -16981.76769984 | Eh |
| Two Electron Energy | 7752.05831818 | Eh |
| Potential Energy | -4590.36656870 | Eh |
| Kinetic Energy | 2251.50776945 | Eh |
| Virial Ratio | 2.03879668 | |
| MP2 Energy | -2342.60714602 | Eh |
| Dispersion correction | -0.089138379 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.06480 | 34.07880 | -1.98600 |
| y | 9.99408 | -8.69380 | 1.30028 |
| z | -58.94291 | 56.47092 | -2.47199 |
| μ [Debye] | 8.71123 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2338.85879925 | Eh |
| CPCM Dielectric | -0.0189274 | Eh |
| Nuclear Repulsion | 6890.85058241 | Eh |
| MP2 Energy | -2342.60714602 | Eh |
| Dispersion correction | -0.089138379 | Eh |
Report data
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