GENERAL INFO
| Title: | /adducts frq_opt_bnc6f53_re_0_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4656 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C68H44BClF30N5P4Re |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | Cl3 | 2.499536 |
| Re1 | P5 | 2.499039 |
| Re1 | P4 | 2.462854 |
| Re1 | P7 | 2.460502 |
| Re1 | N8 | 1.879598 |
| H2 | C15 | 1.097986 |
| P4 | C15 | 1.849729 |
| P4 | C16 | 1.842712 |
| P4 | C14 | 1.827773 |
| P5 | C24 | 1.844792 |
| P5 | C23 | 1.838150 |
| P5 | C22 | 1.837916 |
| P6 | C32 | 1.855463 |
| P6 | C30 | 1.844311 |
| P6 | C31 | 1.831147 |
| P7 | C39 | 1.841483 |
| P7 | C38 | 1.838314 |
| P7 | C40 | 1.837570 |
| N8 | N9 | 1.187201 |
| N9 | B85 | 1.609601 |
| H10 | C15 | 1.093438 |
| H11 | C15 | 1.094430 |
| H12 | C17 | 1.087928 |
| H13 | C18 | 1.091045 |
| C14 | H84 | 1.097830 |
| C14 | H83 | 1.093079 |
| C14 | H82 | 1.089909 |
| C16 | C21 | 1.405052 |
| C16 | C17 | 1.401052 |
| C17 | C18 | 1.397553 |
| C18 | C19 | 1.396433 |
| C19 | C20 | 1.398627 |
| C19 | H46 | 1.091144 |
| C20 | C21 | 1.394843 |
| C20 | H47 | 1.091344 |
| C21 | H48 | 1.090543 |
| C22 | H49 | 1.098190 |
| C22 | H51 | 1.093391 |
| C22 | H50 | 1.087810 |
| C23 | H53 | 1.097139 |
| C23 | H52 | 1.093094 |
| C23 | H54 | 1.092553 |
| C24 | C25 | 1.405276 |
| C24 | C29 | 1.397853 |
| C25 | C26 | 1.395850 |
| C25 | H55 | 1.089063 |
| C26 | C27 | 1.397556 |
| C26 | H56 | 1.091338 |
| C27 | C28 | 1.395185 |
| C27 | H57 | 1.091074 |
| C28 | C29 | 1.396123 |
| C28 | H58 | 1.088001 |
| C29 | H59 | 1.088937 |
| C30 | H60 | 1.097750 |
| C30 | H61 | 1.095037 |
| C30 | H62 | 1.094778 |
| C31 | H63 | 1.097886 |
| C31 | H65 | 1.093357 |
| C31 | H64 | 1.090915 |
| C32 | C33 | 1.404727 |
| C32 | C37 | 1.401912 |
| C33 | C34 | 1.396245 |
| C33 | H66 | 1.089074 |
| C34 | C35 | 1.397126 |
| C34 | H67 | 1.091578 |
| C35 | C36 | 1.396060 |
| C35 | H68 | 1.091288 |
| C36 | C37 | 1.396093 |
| C36 | H69 | 1.091187 |
| C37 | H70 | 1.086389 |
| C38 | H72 | 1.097422 |
| C38 | H73 | 1.094109 |
| C38 | H71 | 1.093114 |
| C39 | H76 | 1.096701 |
| C39 | H74 | 1.094954 |
| C39 | H75 | 1.091078 |
| C40 | C41 | 1.403336 |
| C40 | C45 | 1.393922 |
| C41 | C42 | 1.395167 |
| C41 | H77 | 1.089952 |
| C42 | C43 | 1.397884 |
| C42 | H78 | 1.091204 |
| C43 | C44 | 1.395150 |
| C43 | H79 | 1.090742 |
| C44 | C45 | 1.394738 |
| C44 | H80 | 1.090408 |
| C45 | H81 | 1.085338 |
| B85 | N87 | 1.602531 |
| B85 | N86 | 1.592899 |
| B85 | N88 | 1.574200 |
| N86 | C113 | 1.433667 |
| N86 | C119 | 1.424008 |
| N87 | C101 | 1.428587 |
| N87 | C107 | 1.405082 |
| N88 | C95 | 1.427958 |
| N88 | C89 | 1.422691 |
| C89 | C91 | 1.408378 |
| C89 | C90 | 1.401527 |
| C90 | C92 | 1.393465 |
| C90 | F149 | 1.345106 |
| C91 | C93 | 1.389960 |
| C91 | F145 | 1.348648 |
| C92 | C94 | 1.391123 |
| C92 | F148 | 1.346600 |
| C93 | C94 | 1.391479 |
| C93 | F146 | 1.344887 |
| C94 | F147 | 1.342337 |
| C95 | C97 | 1.416113 |
| C95 | C96 | 1.405429 |
| C96 | C98 | 1.395217 |
| C96 | F144 | 1.339761 |
| C97 | C99 | 1.390685 |
| C97 | F140 | 1.349183 |
| C98 | C100 | 1.389769 |
| C98 | F143 | 1.345970 |
| C99 | C100 | 1.392376 |
| C99 | F141 | 1.345519 |
| C100 | F142 | 1.341742 |
| C101 | C103 | 1.401675 |
| C101 | C102 | 1.398563 |
| C102 | C104 | 1.392652 |
| C102 | F130 | 1.342315 |
| C103 | C105 | 1.391986 |
| C103 | F134 | 1.338794 |
| C104 | C106 | 1.392523 |
| C104 | F131 | 1.344957 |
| C105 | C106 | 1.394218 |
| C105 | F133 | 1.344292 |
| C106 | F132 | 1.340626 |
| C107 | C109 | 1.423877 |
| C107 | C108 | 1.412810 |
| C108 | C110 | 1.392777 |
| C108 | F150 | 1.346516 |
| C109 | C111 | 1.393810 |
| C109 | F154 | 1.355327 |
| C110 | C112 | 1.387413 |
| C110 | F151 | 1.346903 |
| C111 | C112 | 1.388195 |
| C111 | F153 | 1.346771 |
| C112 | F152 | 1.344766 |
| C113 | C114 | 1.407190 |
| C113 | C115 | 1.404267 |
| C114 | C116 | 1.395042 |
| C114 | F135 | 1.340477 |
| C115 | C117 | 1.391326 |
| C115 | F139 | 1.341938 |
| C116 | C118 | 1.391293 |
| C116 | F136 | 1.346229 |
| C117 | C118 | 1.392731 |
| C117 | F138 | 1.345656 |
| C118 | F137 | 1.341194 |
| C119 | C121 | 1.416400 |
| C119 | C120 | 1.406963 |
| C120 | C122 | 1.396001 |
| C120 | F125 | 1.343053 |
| C121 | C123 | 1.391900 |
| C121 | F129 | 1.346087 |
| C122 | C124 | 1.390069 |
| C122 | F126 | 1.342932 |
| C123 | C124 | 1.388444 |
| C123 | F128 | 1.344440 |
| C124 | F127 | 1.341945 |
Solvation input
| CPCM Dielectric | -0.02753381Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Re | 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 | -7818.28230741 | Eh |
| Nuclear Repulsion | 32514.63784286 | Eh |
| Electronic Energy | -40332.92015027 | Eh |
| One Electron Energy | -75711.54634322 | Eh |
| Two Electron Energy | 35378.62619295 | Eh |
| Potential Energy | -15558.57233233 | Eh |
| Kinetic Energy | 7740.29002492 | Eh |
| Virial Ratio | 2.01007614 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 106.16050 | -109.09827 | -2.93777 |
| y | -233.42140 | 238.61711 | 5.19571 |
| z | 31.66936 | -32.13610 | -0.46674 |
| μ [Debye] | 15.21765 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7818.28230741 | Eh |
| CPCM Dielectric | -0.02753381 | Eh |
| Nuclear Repulsion | 32514.63784286 | Eh |
| Zero point vibrational energy | 0.98436947 | Eh |
Report data
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