GENERAL INFO
| Title: | /adducts frq_opt_bsh3_mo_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4654 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H47BClMoN2P4S3 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mo1 | Cl3 | 2.593811 |
| Mo1 | P4 | 2.501098 |
| Mo1 | P5 | 2.493161 |
| Mo1 | P6 | 2.490063 |
| Mo1 | P7 | 2.481948 |
| Mo1 | N8 | 1.811892 |
| H2 | C15 | 1.098758 |
| P4 | C15 | 1.851972 |
| P4 | C16 | 1.845539 |
| P4 | C14 | 1.833661 |
| P5 | C22 | 1.850951 |
| P5 | C24 | 1.843752 |
| P5 | C23 | 1.841345 |
| P6 | C30 | 1.847753 |
| P6 | C32 | 1.846842 |
| P6 | C31 | 1.832697 |
| P7 | C39 | 1.854329 |
| P7 | C40 | 1.847034 |
| P7 | C38 | 1.841669 |
| N8 | N9 | 1.227898 |
| N9 | B85 | 1.495699 |
| H10 | C15 | 1.095850 |
| H11 | C15 | 1.097242 |
| H12 | C17 | 1.089798 |
| H13 | C18 | 1.091748 |
| C14 | H84 | 1.099026 |
| C14 | H82 | 1.098990 |
| C14 | H83 | 1.094911 |
| C16 | C21 | 1.405242 |
| C16 | C17 | 1.402527 |
| C17 | C18 | 1.398447 |
| C18 | C19 | 1.397127 |
| C19 | C20 | 1.399433 |
| C19 | H46 | 1.091321 |
| C20 | C21 | 1.395223 |
| C20 | H47 | 1.091775 |
| C21 | H48 | 1.092790 |
| C22 | H49 | 1.098800 |
| C22 | H50 | 1.097631 |
| C22 | H51 | 1.094191 |
| C23 | H53 | 1.099081 |
| C23 | H54 | 1.096334 |
| C23 | H52 | 1.095953 |
| C24 | C29 | 1.406291 |
| C24 | C25 | 1.403087 |
| C25 | C26 | 1.398469 |
| C25 | H55 | 1.090486 |
| C26 | C27 | 1.397153 |
| C26 | H56 | 1.091785 |
| C27 | C28 | 1.398966 |
| C27 | H57 | 1.091361 |
| C28 | C29 | 1.395141 |
| C28 | H58 | 1.091680 |
| C29 | H59 | 1.089507 |
| C30 | H60 | 1.098834 |
| C30 | H62 | 1.097177 |
| C30 | H61 | 1.094786 |
| C31 | H63 | 1.097963 |
| C31 | H64 | 1.096838 |
| C31 | H65 | 1.095703 |
| C32 | C33 | 1.404510 |
| C32 | C37 | 1.400706 |
| C33 | C34 | 1.395437 |
| C33 | H66 | 1.092653 |
| C34 | C35 | 1.398750 |
| C34 | H67 | 1.091976 |
| C35 | C36 | 1.396468 |
| C35 | H68 | 1.091480 |
| C36 | C37 | 1.396921 |
| C36 | H69 | 1.091502 |
| C37 | H70 | 1.088994 |
| C38 | H72 | 1.098647 |
| C38 | H73 | 1.095825 |
| C38 | H71 | 1.095745 |
| C39 | H76 | 1.099139 |
| C39 | H75 | 1.098184 |
| C39 | H74 | 1.096411 |
| C40 | C45 | 1.404075 |
| C40 | C41 | 1.401089 |
| C41 | C42 | 1.397170 |
| C41 | H77 | 1.089678 |
| C42 | C43 | 1.396813 |
| C42 | H78 | 1.091738 |
| C43 | C44 | 1.398355 |
| C43 | H79 | 1.091533 |
| C44 | C45 | 1.395631 |
| C44 | H80 | 1.091884 |
| C45 | H81 | 1.091983 |
| B85 | S86 | 1.970126 |
| B85 | S88 | 1.964049 |
| B85 | S87 | 1.948335 |
| S86 | H91 | 1.352854 |
| S87 | H90 | 1.356093 |
| S88 | H89 | 1.353825 |
Solvation input
| CPCM Dielectric | -0.08173328Eh |
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 |
| S | 2.1600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4471.90664333 | Eh |
| Nuclear Repulsion | 8530.13273003 | Eh |
| Electronic Energy | -13002.03937336 | Eh |
| One Electron Energy | -23222.49715767 | Eh |
| Two Electron Energy | 10220.45778431 | Eh |
| Potential Energy | -8885.94804384 | Eh |
| Kinetic Energy | 4414.04140051 | Eh |
| Virial Ratio | 2.01310936 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.18462 | 5.75151 | -2.43311 |
| y | -32.30872 | 36.15629 | 3.84757 |
| z | 17.90149 | -18.06880 | -0.16731 |
| μ [Debye] | 11.57894 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4471.90664333 | Eh |
| CPCM Dielectric | -0.08173328 | Eh |
| Nuclear Repulsion | 8530.13273003 | Eh |
| Zero point vibrational energy | 0.69686637 | Eh |
Report data
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