GENERAL INFO
| Title: | /adducts frq_opt_bh3_mo_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4663 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H47BClMoN2P4 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mo1 | Cl3 | 2.618392 |
| Mo1 | P6 | 2.480880 |
| Mo1 | P4 | 2.474452 |
| Mo1 | P5 | 2.471543 |
| Mo1 | P7 | 2.465845 |
| Mo1 | N8 | 1.837278 |
| H2 | C15 | 1.099050 |
| P4 | C15 | 1.856177 |
| P4 | C16 | 1.852916 |
| P4 | C14 | 1.840394 |
| P5 | C22 | 1.853908 |
| P5 | C24 | 1.845151 |
| P5 | C23 | 1.843551 |
| P6 | C30 | 1.851422 |
| P6 | C32 | 1.850738 |
| P6 | C31 | 1.837200 |
| P7 | C39 | 1.856849 |
| P7 | C40 | 1.850536 |
| P7 | C38 | 1.843485 |
| N8 | N9 | 1.206207 |
| N9 | B85 | 1.559591 |
| H10 | C15 | 1.096314 |
| H11 | C15 | 1.097910 |
| H12 | C17 | 1.089907 |
| H13 | C18 | 1.091869 |
| C14 | H84 | 1.099183 |
| C14 | H82 | 1.097370 |
| C14 | H83 | 1.095051 |
| C16 | C21 | 1.404963 |
| C16 | C17 | 1.403138 |
| C17 | C18 | 1.398711 |
| C18 | C19 | 1.397213 |
| C19 | C20 | 1.399141 |
| C19 | H46 | 1.091418 |
| C20 | C21 | 1.395792 |
| C20 | H47 | 1.091947 |
| C21 | H48 | 1.092970 |
| C22 | H49 | 1.099328 |
| C22 | H50 | 1.098349 |
| C22 | H51 | 1.094826 |
| C23 | H53 | 1.099239 |
| C23 | H54 | 1.097310 |
| C23 | H52 | 1.096518 |
| C24 | C29 | 1.407178 |
| C24 | C25 | 1.402829 |
| C25 | C26 | 1.398860 |
| C25 | H55 | 1.090717 |
| C26 | C27 | 1.397064 |
| C26 | H56 | 1.091866 |
| C27 | C28 | 1.399709 |
| C27 | H57 | 1.091360 |
| C28 | C29 | 1.395114 |
| C28 | H58 | 1.091783 |
| C29 | H59 | 1.090702 |
| C30 | H60 | 1.099203 |
| C30 | H62 | 1.097458 |
| C30 | H61 | 1.095258 |
| C31 | H63 | 1.098400 |
| C31 | H64 | 1.096993 |
| C31 | H65 | 1.095394 |
| C32 | C33 | 1.404631 |
| C32 | C37 | 1.400720 |
| C33 | C34 | 1.395158 |
| C33 | H66 | 1.092997 |
| C34 | C35 | 1.398910 |
| C34 | H67 | 1.092072 |
| C35 | C36 | 1.396284 |
| C35 | H68 | 1.091557 |
| C36 | C37 | 1.397538 |
| C36 | H69 | 1.091709 |
| C37 | H70 | 1.089266 |
| C38 | H72 | 1.098890 |
| C38 | H73 | 1.096740 |
| C38 | H71 | 1.096124 |
| C39 | H76 | 1.099085 |
| C39 | H75 | 1.098193 |
| C39 | H74 | 1.096370 |
| C40 | C45 | 1.404899 |
| C40 | C41 | 1.400744 |
| C41 | C42 | 1.397620 |
| C41 | H77 | 1.089575 |
| C42 | C43 | 1.396480 |
| C42 | H78 | 1.091773 |
| C43 | C44 | 1.398681 |
| C43 | H79 | 1.091552 |
| C44 | C45 | 1.395497 |
| C44 | H80 | 1.092050 |
| C45 | H81 | 1.092521 |
| B85 | H88 | 1.236966 |
| B85 | H86 | 1.235777 |
| B85 | H87 | 1.232517 |
Solvation input
| CPCM Dielectric | -0.08189688Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3277.05075357 | Eh |
| Nuclear Repulsion | 6902.26458709 | Eh |
| Electronic Energy | -10179.31534066 | Eh |
| One Electron Energy | -18311.24115265 | Eh |
| Two Electron Energy | 8131.92581199 | Eh |
| Potential Energy | -6498.47793427 | Eh |
| Kinetic Energy | 3221.42718070 | Eh |
| Virial Ratio | 2.01726675 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.33200 | 10.83326 | -2.49874 |
| y | -18.91166 | 21.79543 | 2.88377 |
| z | 19.78361 | -19.61036 | 0.17324 |
| μ [Debye] | 9.70882 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3277.05075357 | Eh |
| CPCM Dielectric | -0.08189688 | Eh |
| Nuclear Repulsion | 6902.26458709 | Eh |
| Zero point vibrational energy | 0.69281451 | Eh |
Report data
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