GENERAL INFO
| Title: | /adducts frq_optTS_boh3_w_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4642 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H47BClN2O3P4W |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| W1 | Cl3 | 2.604811 |
| W1 | P4 | 2.500539 |
| W1 | P6 | 2.490972 |
| W1 | P7 | 2.470127 |
| W1 | P5 | 2.469427 |
| W1 | N8 | 1.844326 |
| H2 | C15 | 1.098958 |
| P4 | C16 | 1.854342 |
| P4 | C15 | 1.853228 |
| P4 | C14 | 1.833110 |
| P5 | C22 | 1.849572 |
| P5 | C24 | 1.845336 |
| P5 | C23 | 1.842113 |
| P6 | C32 | 1.849606 |
| P6 | C30 | 1.849119 |
| P6 | C31 | 1.834801 |
| P7 | C39 | 1.853679 |
| P7 | C40 | 1.849474 |
| P7 | C38 | 1.844684 |
| N8 | N9 | 1.220548 |
| N9 | B85 | 1.584530 |
| H10 | C15 | 1.096324 |
| H11 | C15 | 1.097620 |
| H12 | C17 | 1.090002 |
| H13 | C18 | 1.091830 |
| C14 | H84 | 1.099069 |
| C14 | H82 | 1.097769 |
| C14 | H83 | 1.095177 |
| C16 | C21 | 1.405190 |
| C16 | C17 | 1.403441 |
| C17 | C18 | 1.398580 |
| C18 | C19 | 1.397123 |
| C19 | C20 | 1.398884 |
| C19 | H46 | 1.091393 |
| C20 | C21 | 1.396006 |
| C20 | H47 | 1.091902 |
| C21 | H48 | 1.092241 |
| C22 | H49 | 1.099240 |
| C22 | H50 | 1.098575 |
| C22 | H51 | 1.095203 |
| C23 | H53 | 1.099098 |
| C23 | H54 | 1.097218 |
| C23 | H52 | 1.097076 |
| C24 | C29 | 1.407327 |
| C24 | C25 | 1.403040 |
| C25 | C26 | 1.398698 |
| C25 | H55 | 1.090759 |
| C26 | C27 | 1.397200 |
| C26 | H56 | 1.091874 |
| C27 | C28 | 1.399709 |
| C27 | H57 | 1.091369 |
| C28 | C29 | 1.395228 |
| C28 | H58 | 1.091781 |
| C29 | H59 | 1.090583 |
| C30 | H60 | 1.099115 |
| C30 | H62 | 1.097103 |
| C30 | H61 | 1.095656 |
| C31 | H63 | 1.098233 |
| C31 | H64 | 1.096818 |
| C31 | H65 | 1.095297 |
| C32 | C33 | 1.404700 |
| C32 | C37 | 1.400669 |
| C33 | C34 | 1.395155 |
| C33 | H66 | 1.092648 |
| C34 | C35 | 1.398918 |
| C34 | H67 | 1.092030 |
| C35 | C36 | 1.396232 |
| C35 | H68 | 1.091538 |
| C36 | C37 | 1.397393 |
| C36 | H69 | 1.091625 |
| C37 | H70 | 1.089091 |
| C38 | H72 | 1.098854 |
| C38 | H73 | 1.096605 |
| C38 | H71 | 1.095965 |
| C39 | H76 | 1.099401 |
| C39 | H75 | 1.099355 |
| C39 | H74 | 1.097171 |
| C40 | C45 | 1.404831 |
| C40 | C41 | 1.400917 |
| C41 | C42 | 1.397636 |
| C41 | H77 | 1.089678 |
| C42 | C43 | 1.396520 |
| C42 | H78 | 1.091811 |
| C43 | C44 | 1.398762 |
| C43 | H79 | 1.091600 |
| C44 | C45 | 1.395696 |
| C44 | H80 | 1.092117 |
| C45 | H81 | 1.092888 |
| B85 | O87 | 1.483936 |
| B85 | O86 | 1.479933 |
| B85 | O88 | 1.478771 |
| O86 | H91 | 0.971856 |
| O87 | H90 | 0.971924 |
| O88 | H89 | 0.972871 |
Solvation input
| CPCM Dielectric | -0.08831346Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| W | 2.4000 |
| H | 1.3200 |
| Cl | 2.1000 |
| P | 2.1600 |
| N | 1.8600 |
| C | 2.0400 |
| B | 2.3040 |
| O | 1.8240 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3501.89140849 | Eh |
| Nuclear Repulsion | 7731.04740841 | Eh |
| Electronic Energy | -11232.93881690 | Eh |
| One Electron Energy | -20280.87131581 | Eh |
| Two Electron Energy | 9047.93249892 | Eh |
| Potential Energy | -6948.01969622 | Eh |
| Kinetic Energy | 3446.12828773 | Eh |
| Virial Ratio | 2.01618138 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.96929 | 19.80428 | -2.16500 |
| y | -48.83361 | 52.04725 | 3.21364 |
| z | 36.56178 | -35.75391 | 0.80787 |
| μ [Debye] | 10.06096 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3501.89140849 | Eh |
| CPCM Dielectric | -0.08831346 | Eh |
| Nuclear Repulsion | 7731.04740841 | Eh |
| Zero point vibrational energy | 0.70929549 | Eh |
Report data
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