GENERAL INFO
| Title: | /adducts frq_opt_bnc6f53_w_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4655 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C68H44BClF30N5P4W |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| W1 | Cl3 | 2.590598 |
| W1 | P4 | 2.500449 |
| W1 | P7 | 2.491417 |
| W1 | N8 | 1.879353 |
| H2 | C15 | 1.098620 |
| P4 | C15 | 1.857613 |
| P4 | C16 | 1.851055 |
| P4 | C14 | 1.835427 |
| P5 | C24 | 1.852661 |
| P5 | C22 | 1.847727 |
| P5 | C23 | 1.846164 |
| P6 | C32 | 1.862787 |
| P6 | C30 | 1.851647 |
| P6 | C31 | 1.838047 |
| P7 | C39 | 1.848790 |
| P7 | C40 | 1.847324 |
| P7 | C38 | 1.844581 |
| N8 | N9 | 1.230252 |
| N9 | B85 | 1.503687 |
| H10 | C15 | 1.094779 |
| H11 | C15 | 1.095223 |
| H12 | C17 | 1.088637 |
| H13 | C18 | 1.091496 |
| C14 | H84 | 1.098377 |
| C14 | H83 | 1.093928 |
| C14 | H82 | 1.091442 |
| C16 | C21 | 1.405634 |
| C16 | C17 | 1.401388 |
| C17 | C18 | 1.398247 |
| C18 | C19 | 1.396646 |
| C19 | C20 | 1.399612 |
| C19 | H46 | 1.091354 |
| C20 | C21 | 1.394681 |
| C20 | H47 | 1.091763 |
| C21 | H48 | 1.091400 |
| C22 | H49 | 1.098831 |
| C22 | H51 | 1.094561 |
| C22 | H50 | 1.088968 |
| C23 | H53 | 1.097679 |
| C23 | H52 | 1.093651 |
| C23 | H54 | 1.092877 |
| C24 | C25 | 1.405115 |
| C24 | C29 | 1.398033 |
| C25 | C26 | 1.396770 |
| C25 | H55 | 1.089766 |
| C26 | C27 | 1.398075 |
| C26 | H56 | 1.091738 |
| C27 | C28 | 1.396032 |
| C27 | H57 | 1.091375 |
| C28 | C29 | 1.396181 |
| C28 | H58 | 1.088384 |
| C29 | H59 | 1.090454 |
| C30 | H60 | 1.098477 |
| C30 | H61 | 1.096324 |
| C30 | H62 | 1.095684 |
| C31 | H63 | 1.098547 |
| C31 | H65 | 1.093468 |
| C31 | H64 | 1.091757 |
| C32 | C33 | 1.404799 |
| C32 | C37 | 1.402260 |
| C33 | C34 | 1.396449 |
| C33 | H66 | 1.090336 |
| C34 | C35 | 1.397722 |
| C34 | H67 | 1.092009 |
| C35 | C36 | 1.396304 |
| C35 | H68 | 1.091514 |
| C36 | C37 | 1.396852 |
| C36 | H69 | 1.091554 |
| C37 | H70 | 1.086878 |
| C38 | H72 | 1.098019 |
| C38 | H73 | 1.094635 |
| C38 | H71 | 1.093951 |
| C39 | H76 | 1.097206 |
| C39 | H74 | 1.095968 |
| C39 | H75 | 1.092118 |
| C40 | C41 | 1.403053 |
| C40 | C45 | 1.395006 |
| C41 | C42 | 1.396249 |
| C41 | H77 | 1.090550 |
| C42 | C43 | 1.397898 |
| C42 | H78 | 1.091663 |
| C43 | C44 | 1.395719 |
| C43 | H79 | 1.091078 |
| C44 | C45 | 1.394763 |
| C44 | H80 | 1.090787 |
| C45 | H81 | 1.087165 |
| B85 | N86 | 1.653693 |
| B85 | N87 | 1.647021 |
| B85 | N88 | 1.603870 |
| N86 | C113 | 1.430040 |
| N86 | C119 | 1.416479 |
| N87 | C101 | 1.423810 |
| N87 | C107 | 1.395796 |
| N88 | C95 | 1.423315 |
| N88 | C89 | 1.420530 |
| C89 | C91 | 1.409048 |
| C89 | C90 | 1.403406 |
| C90 | C92 | 1.393307 |
| C90 | F149 | 1.344528 |
| C91 | C93 | 1.390204 |
| C91 | F145 | 1.351141 |
| C92 | C94 | 1.391031 |
| C92 | F148 | 1.349136 |
| C93 | C94 | 1.390260 |
| C93 | F146 | 1.347651 |
| C94 | F147 | 1.344987 |
| C95 | C97 | 1.417334 |
| C95 | C96 | 1.406712 |
| C96 | C98 | 1.395047 |
| C96 | F144 | 1.340728 |
| C97 | C99 | 1.390551 |
| C97 | F140 | 1.350485 |
| C98 | C100 | 1.389435 |
| C98 | F143 | 1.348370 |
| C99 | C100 | 1.392030 |
| C99 | F141 | 1.347722 |
| C100 | F142 | 1.344321 |
| C101 | C103 | 1.402662 |
| C101 | C102 | 1.399299 |
| C102 | C104 | 1.393405 |
| C102 | F130 | 1.342609 |
| C103 | C105 | 1.391182 |
| C103 | F134 | 1.339950 |
| C104 | C106 | 1.391369 |
| C104 | F131 | 1.347067 |
| C105 | C106 | 1.394365 |
| C105 | F133 | 1.347080 |
| C106 | F132 | 1.343360 |
| C107 | C109 | 1.425456 |
| C107 | C108 | 1.416391 |
| C108 | C110 | 1.392697 |
| C108 | F150 | 1.344184 |
| C109 | C111 | 1.392880 |
| C109 | F154 | 1.358400 |
| C110 | C112 | 1.387954 |
| C110 | F151 | 1.349100 |
| C111 | C112 | 1.388094 |
| C111 | F153 | 1.349783 |
| C112 | F152 | 1.348217 |
| C113 | C114 | 1.407686 |
| C113 | C115 | 1.405779 |
| C114 | C116 | 1.394544 |
| C114 | F135 | 1.341653 |
| C115 | C117 | 1.391589 |
| C115 | F139 | 1.342727 |
| C116 | C118 | 1.390862 |
| C116 | F136 | 1.348622 |
| C117 | C118 | 1.392212 |
| C117 | F138 | 1.347860 |
| C118 | F137 | 1.343756 |
| C119 | C121 | 1.419120 |
| C119 | C120 | 1.410376 |
| C120 | C122 | 1.396123 |
| C120 | F125 | 1.340955 |
| C121 | C123 | 1.391764 |
| C121 | F129 | 1.349529 |
| C122 | C124 | 1.389499 |
| C122 | F126 | 1.344776 |
| C123 | C124 | 1.387724 |
| C123 | F128 | 1.347587 |
| C124 | F127 | 1.345270 |
Solvation input
| CPCM Dielectric | -0.05610327Eh |
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 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -7807.16430337 | Eh |
| Nuclear Repulsion | 32336.88783026 | Eh |
| Electronic Energy | -40144.05213363 | Eh |
| One Electron Energy | -75411.19501695 | Eh |
| Two Electron Energy | 35267.14288332 | Eh |
| Potential Energy | -15543.79531853 | Eh |
| Kinetic Energy | 7736.63101516 | Eh |
| Virial Ratio | 2.00911680 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 102.95201 | -104.51967 | -1.56766 |
| y | -230.37220 | 232.98627 | 2.61407 |
| z | 27.94077 | -28.22751 | -0.28674 |
| μ [Debye] | 7.78187 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7807.16430337 | Eh |
| CPCM Dielectric | -0.05610327 | Eh |
| Nuclear Repulsion | 32336.88783026 | Eh |
| Zero point vibrational energy | 0.98016274 | Eh |
Report data
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