GENERAL INFO
| Title: | /adducts frq_opt_bnc6f53_mo_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4657 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C68H44BClF30MoN5P4 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mo1 | Cl3 | 2.601754 |
| Mo1 | P4 | 2.497279 |
| Mo1 | P7 | 2.486541 |
| Mo1 | N8 | 1.869751 |
| H2 | C15 | 1.098686 |
| P4 | C15 | 1.858160 |
| P4 | C16 | 1.850572 |
| P4 | C14 | 1.836716 |
| P5 | C24 | 1.853040 |
| P5 | C22 | 1.848856 |
| P5 | C23 | 1.846635 |
| P6 | C32 | 1.862301 |
| P6 | C30 | 1.852170 |
| P6 | C31 | 1.839536 |
| P7 | C39 | 1.850235 |
| P7 | C40 | 1.847602 |
| P7 | C38 | 1.845480 |
| N8 | N9 | 1.221269 |
| N9 | B85 | 1.514372 |
| H10 | C15 | 1.094750 |
| H11 | C15 | 1.095166 |
| H12 | C17 | 1.088682 |
| H13 | C18 | 1.091510 |
| C14 | H84 | 1.098517 |
| C14 | H83 | 1.094183 |
| C14 | H82 | 1.091347 |
| C16 | C21 | 1.405803 |
| C16 | C17 | 1.401484 |
| C17 | C18 | 1.398290 |
| C18 | C19 | 1.396642 |
| C19 | C20 | 1.399631 |
| C19 | H46 | 1.091369 |
| C20 | C21 | 1.394671 |
| C20 | H47 | 1.091789 |
| C21 | H48 | 1.091426 |
| C22 | H51 | 1.098906 |
| C22 | H50 | 1.094642 |
| C22 | H49 | 1.089004 |
| C23 | H53 | 1.097882 |
| C23 | H52 | 1.093740 |
| C23 | H54 | 1.092875 |
| C24 | C25 | 1.405282 |
| C24 | C29 | 1.398139 |
| C25 | C26 | 1.396705 |
| C25 | H55 | 1.089812 |
| C26 | C27 | 1.398145 |
| C26 | H56 | 1.091758 |
| C27 | C28 | 1.395979 |
| C27 | H57 | 1.091378 |
| C28 | C29 | 1.396298 |
| C28 | H58 | 1.088399 |
| C29 | H59 | 1.090355 |
| C30 | H60 | 1.098533 |
| C30 | H61 | 1.096411 |
| C30 | H62 | 1.095644 |
| C31 | H63 | 1.098660 |
| C31 | H65 | 1.093637 |
| C31 | H64 | 1.091857 |
| C32 | C33 | 1.404970 |
| C32 | C37 | 1.402432 |
| C33 | C34 | 1.396497 |
| C33 | H66 | 1.090455 |
| C34 | C35 | 1.397767 |
| C34 | H67 | 1.092034 |
| C35 | C36 | 1.396347 |
| C35 | H68 | 1.091531 |
| C36 | C37 | 1.396903 |
| C36 | H69 | 1.091594 |
| C37 | H70 | 1.086895 |
| C38 | H72 | 1.098154 |
| C38 | H73 | 1.094570 |
| C38 | H71 | 1.094000 |
| C39 | H76 | 1.097331 |
| C39 | H74 | 1.095992 |
| C39 | H75 | 1.092034 |
| C40 | C41 | 1.403291 |
| C40 | C45 | 1.394908 |
| C41 | C42 | 1.396159 |
| C41 | H77 | 1.090644 |
| C42 | C43 | 1.397996 |
| C42 | H78 | 1.091679 |
| C43 | C44 | 1.395640 |
| C43 | H79 | 1.091069 |
| C44 | C45 | 1.394943 |
| C44 | H80 | 1.090802 |
| C45 | H81 | 1.087091 |
| B85 | N86 | 1.642458 |
| B85 | N87 | 1.641465 |
| B85 | N88 | 1.599470 |
| N86 | C113 | 1.430315 |
| N86 | C119 | 1.418137 |
| N87 | C101 | 1.424354 |
| N87 | C107 | 1.396949 |
| N88 | C95 | 1.423900 |
| N88 | C89 | 1.420895 |
| C89 | C91 | 1.408972 |
| C89 | C90 | 1.403179 |
| C90 | C92 | 1.393426 |
| C90 | F149 | 1.344595 |
| C91 | C93 | 1.390084 |
| C91 | F145 | 1.350811 |
| C92 | C94 | 1.391042 |
| C92 | F148 | 1.348672 |
| C93 | C94 | 1.390382 |
| C93 | F146 | 1.347269 |
| C94 | F147 | 1.344678 |
| C95 | C97 | 1.417133 |
| C95 | C96 | 1.406525 |
| C96 | C98 | 1.395113 |
| C96 | F144 | 1.340534 |
| C97 | C99 | 1.390530 |
| C97 | F140 | 1.350254 |
| C98 | C100 | 1.389477 |
| C98 | F143 | 1.348090 |
| C99 | C100 | 1.392073 |
| C99 | F141 | 1.347472 |
| C100 | F142 | 1.344022 |
| C101 | C103 | 1.402367 |
| C101 | C102 | 1.399278 |
| C102 | C104 | 1.393201 |
| C102 | F130 | 1.342405 |
| C103 | C105 | 1.391382 |
| C103 | F134 | 1.339942 |
| C104 | C106 | 1.391634 |
| C104 | F131 | 1.346820 |
| C105 | C106 | 1.394274 |
| C105 | F133 | 1.346777 |
| C106 | F132 | 1.343074 |
| C107 | C109 | 1.425308 |
| C107 | C108 | 1.416089 |
| C108 | C110 | 1.392709 |
| C108 | F150 | 1.344396 |
| C109 | C111 | 1.392998 |
| C109 | F154 | 1.358183 |
| C110 | C112 | 1.387878 |
| C110 | F151 | 1.348806 |
| C111 | C112 | 1.388000 |
| C111 | F153 | 1.349534 |
| C112 | F152 | 1.347902 |
| C113 | C114 | 1.407632 |
| C113 | C115 | 1.405671 |
| C114 | C116 | 1.394638 |
| C114 | F135 | 1.341500 |
| C115 | C117 | 1.391565 |
| C115 | F139 | 1.342523 |
| C116 | C118 | 1.390918 |
| C116 | F136 | 1.348349 |
| C117 | C118 | 1.392333 |
| C117 | F138 | 1.347551 |
| C118 | F137 | 1.343458 |
| C119 | C121 | 1.418601 |
| C119 | C120 | 1.410083 |
| C120 | C122 | 1.396373 |
| C120 | F125 | 1.340706 |
| C121 | C123 | 1.391653 |
| C121 | F129 | 1.348951 |
| C122 | C124 | 1.389620 |
| C122 | F126 | 1.344352 |
| C123 | C124 | 1.387776 |
| C123 | F128 | 1.347206 |
| C124 | F127 | 1.344821 |
Solvation input
| CPCM Dielectric | -0.05577811Eh |
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 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -7808.26754807 | Eh |
| Nuclear Repulsion | 32342.09474101 | Eh |
| Electronic Energy | -40150.36228908 | Eh |
| One Electron Energy | -75424.13427228 | Eh |
| Two Electron Energy | 35273.77198320 | Eh |
| Potential Energy | -15545.30992777 | Eh |
| Kinetic Energy | 7737.04237970 | Eh |
| Virial Ratio | 2.00920574 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.72436 | 16.66464 | -1.05972 |
| y | -9.36457 | 11.10669 | 1.74212 |
| z | 19.05693 | -19.37295 | -0.31602 |
| μ [Debye] | 5.24489 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7808.26754807 | Eh |
| CPCM Dielectric | -0.05577811 | Eh |
| Nuclear Repulsion | 32342.09474101 | Eh |
| Zero point vibrational energy | 0.9803838 | Eh |
Report data
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