GENERAL INFO
| Title: | /adducts frq_opt_bi3_mo_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4660 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H44BClI3MoN2P4 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mo1 | Cl3 | 2.560254 |
| Mo1 | P5 | 2.513990 |
| Mo1 | P7 | 2.501976 |
| Mo1 | P6 | 2.498491 |
| Mo1 | P4 | 2.498365 |
| Mo1 | N8 | 1.795210 |
| H2 | C15 | 1.098626 |
| P4 | C15 | 1.849286 |
| P4 | C16 | 1.841364 |
| P4 | C14 | 1.831598 |
| P5 | C22 | 1.847566 |
| P5 | C24 | 1.841095 |
| P5 | C23 | 1.837586 |
| P6 | C30 | 1.845624 |
| P6 | C32 | 1.844085 |
| P6 | C31 | 1.831585 |
| P7 | C39 | 1.851279 |
| P7 | C40 | 1.843336 |
| P7 | C38 | 1.837982 |
| N8 | N9 | 1.235509 |
| N9 | B85 | 1.404405 |
| H10 | C15 | 1.095479 |
| H11 | C15 | 1.097275 |
| H12 | C17 | 1.089744 |
| H13 | C18 | 1.091635 |
| C14 | H84 | 1.098911 |
| C14 | H82 | 1.098676 |
| C14 | H83 | 1.094776 |
| C16 | C21 | 1.405174 |
| C16 | C17 | 1.402161 |
| C17 | C18 | 1.398261 |
| C18 | C19 | 1.397169 |
| C19 | C20 | 1.399577 |
| C19 | H46 | 1.091256 |
| C20 | C21 | 1.395055 |
| C20 | H47 | 1.091619 |
| C21 | H48 | 1.092666 |
| C22 | H49 | 1.098607 |
| C22 | H50 | 1.098216 |
| C22 | H51 | 1.093812 |
| C23 | H53 | 1.098790 |
| C23 | H54 | 1.096416 |
| C23 | H52 | 1.095721 |
| C24 | C29 | 1.405679 |
| C24 | C25 | 1.402561 |
| C25 | C26 | 1.398452 |
| C25 | H55 | 1.090476 |
| C26 | C27 | 1.397055 |
| C26 | H56 | 1.091675 |
| C27 | C28 | 1.398869 |
| C27 | H57 | 1.091284 |
| C28 | C29 | 1.394879 |
| C28 | H58 | 1.091463 |
| C29 | H59 | 1.089620 |
| C30 | H60 | 1.098627 |
| C30 | H62 | 1.097180 |
| C30 | H61 | 1.094540 |
| C31 | H63 | 1.097870 |
| C31 | H64 | 1.096900 |
| C31 | H65 | 1.095715 |
| C32 | C33 | 1.404374 |
| C32 | C37 | 1.400576 |
| C33 | C34 | 1.395402 |
| C33 | H66 | 1.092413 |
| C34 | C35 | 1.398635 |
| C34 | H67 | 1.091862 |
| C35 | C36 | 1.396476 |
| C35 | H68 | 1.091413 |
| C36 | C37 | 1.396766 |
| C36 | H69 | 1.091377 |
| C37 | H70 | 1.088962 |
| C38 | H72 | 1.098319 |
| C38 | H71 | 1.095962 |
| C38 | H73 | 1.095403 |
| C39 | H76 | 1.099076 |
| C39 | H75 | 1.098698 |
| C39 | H74 | 1.095954 |
| C40 | C45 | 1.403710 |
| C40 | C41 | 1.400767 |
| C41 | C42 | 1.397012 |
| C41 | H77 | 1.089723 |
| C42 | C43 | 1.396914 |
| C42 | H78 | 1.091614 |
| C43 | C44 | 1.398271 |
| C43 | H79 | 1.091439 |
| C44 | C45 | 1.395336 |
| C44 | H80 | 1.091659 |
| C45 | H81 | 1.090604 |
| B85 | I86 | 2.373844 |
| B85 | I88 | 2.373089 |
| B85 | I87 | 2.287054 |
Solvation input
| CPCM Dielectric | -0.08094244Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Mo | 2.4000 |
| H | 1.3200 |
| Cl | 2.1000 |
| P | 2.1600 |
| N | 1.8600 |
| C | 2.0400 |
| B | 2.3040 |
| I | 2.3760 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4168.94763715 | Eh |
| Nuclear Repulsion | 9279.58194467 | Eh |
| Electronic Energy | -13448.52958182 | Eh |
| One Electron Energy | -24623.46471359 | Eh |
| Two Electron Energy | 11174.93513177 | Eh |
| Potential Energy | -7729.01684235 | Eh |
| Kinetic Energy | 3560.06920520 | Eh |
| Virial Ratio | 2.17102994 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -340.41372 | 337.73423 | -2.67950 |
| y | 592.20563 | -587.39618 | 4.80945 |
| z | 39.91559 | -39.70706 | 0.20853 |
| μ [Debye] | 14.00390 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4168.94763715 | Eh |
| CPCM Dielectric | -0.08094244 | Eh |
| Nuclear Repulsion | 9279.58194467 | Eh |
| Zero point vibrational energy | 0.67121257 | Eh |
Report data
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