GENERAL INFO
| Title: | /electrochem frq_opt_bc2f53_re_-1_2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4636 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C38H44BClF15N2P4Re |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | Cl3 | 2.617028 |
| Re1 | P4 | 2.469742 |
| Re1 | P5 | 2.453441 |
| Re1 | P6 | 2.419764 |
| Re1 | P7 | 2.413818 |
| Re1 | N8 | 1.909303 |
| H2 | C15 | 1.098209 |
| P4 | C15 | 1.850838 |
| P4 | C16 | 1.843385 |
| P4 | C14 | 1.837928 |
| P5 | C24 | 1.849743 |
| P5 | C22 | 1.844791 |
| P5 | C23 | 1.837065 |
| P6 | C32 | 1.852669 |
| P6 | C30 | 1.850615 |
| P6 | C31 | 1.839345 |
| P7 | C39 | 1.852593 |
| P7 | C40 | 1.844936 |
| P7 | C38 | 1.842701 |
| N8 | N9 | 1.238449 |
| N9 | B85 | 1.544548 |
| H10 | C15 | 1.095909 |
| H11 | C15 | 1.096026 |
| H12 | C17 | 1.089719 |
| H13 | C18 | 1.091721 |
| C14 | H84 | 1.098764 |
| C14 | H83 | 1.093573 |
| C14 | H82 | 1.092339 |
| C16 | C21 | 1.405625 |
| C16 | C17 | 1.404087 |
| C17 | C18 | 1.397570 |
| C18 | C19 | 1.397978 |
| C19 | C20 | 1.398983 |
| C19 | H46 | 1.091286 |
| C20 | C21 | 1.395552 |
| C20 | H47 | 1.091842 |
| C21 | H48 | 1.092347 |
| C22 | H49 | 1.098504 |
| C22 | H51 | 1.094072 |
| C22 | H50 | 1.094019 |
| C23 | H53 | 1.098431 |
| C23 | H52 | 1.095365 |
| C23 | H54 | 1.094363 |
| C24 | C25 | 1.403576 |
| C24 | C29 | 1.402821 |
| C25 | C26 | 1.398213 |
| C25 | H55 | 1.090031 |
| C26 | C27 | 1.397584 |
| C26 | H56 | 1.091723 |
| C27 | C28 | 1.397730 |
| C27 | H57 | 1.091391 |
| C28 | C29 | 1.396100 |
| C28 | H58 | 1.090799 |
| C29 | H59 | 1.087084 |
| C30 | H60 | 1.098347 |
| C30 | H62 | 1.096560 |
| C30 | H61 | 1.095637 |
| C31 | H63 | 1.098688 |
| C31 | H64 | 1.094682 |
| C31 | H65 | 1.094327 |
| C32 | C33 | 1.403744 |
| C32 | C37 | 1.401129 |
| C33 | C34 | 1.396051 |
| C33 | H66 | 1.092279 |
| C34 | C35 | 1.398159 |
| C34 | H67 | 1.092084 |
| C35 | C36 | 1.396683 |
| C35 | H68 | 1.091562 |
| C36 | C37 | 1.396620 |
| C36 | H69 | 1.091527 |
| C37 | H70 | 1.088275 |
| C38 | H72 | 1.098275 |
| C38 | H73 | 1.095259 |
| C38 | H71 | 1.093884 |
| C39 | H76 | 1.098443 |
| C39 | H74 | 1.096437 |
| C39 | H75 | 1.094492 |
| C40 | C41 | 1.402062 |
| C40 | C45 | 1.401441 |
| C41 | C42 | 1.395992 |
| C41 | H77 | 1.089520 |
| C42 | C43 | 1.397206 |
| C42 | H78 | 1.091707 |
| C43 | C44 | 1.397333 |
| C43 | H79 | 1.091615 |
| C44 | C45 | 1.396105 |
| C44 | H80 | 1.090746 |
| C45 | H81 | 1.093059 |
| B85 | C93 | 1.684161 |
| B85 | C86 | 1.680901 |
| B85 | C100 | 1.673091 |
| C86 | C89 | 1.560494 |
| C86 | F88 | 1.397351 |
| C86 | F87 | 1.392738 |
| C89 | F92 | 1.365256 |
| C89 | F90 | 1.349954 |
| C89 | F91 | 1.349553 |
| C93 | C96 | 1.568470 |
| C93 | F94 | 1.393697 |
| C93 | F95 | 1.391855 |
| C96 | F99 | 1.363734 |
| C96 | F97 | 1.352499 |
| C96 | F98 | 1.351189 |
| C100 | C103 | 1.559120 |
| C100 | F102 | 1.397209 |
| C100 | F101 | 1.395230 |
| C103 | F106 | 1.364568 |
| C103 | F105 | 1.351134 |
| C103 | F104 | 1.348161 |
Solvation input
| CPCM Dielectric | -0.06762660Eh |
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 | -5012.45237743 | Eh |
| Nuclear Repulsion | 13902.66864949 | Eh |
| Electronic Energy | -18915.12102692 | Eh |
| One Electron Energy | -34729.88922157 | Eh |
| Two Electron Energy | 15814.76819465 | Eh |
| Potential Energy | -9957.01620494 | Eh |
| Kinetic Energy | 4944.56382751 | Eh |
| Virial Ratio | 2.01372994 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.70202 | -10.05818 | -2.35617 |
| y | -113.96045 | 117.57892 | 3.61847 |
| z | 38.11126 | -38.05621 | 0.05505 |
| μ [Debye] | 10.97630 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5012.45237743 | Eh |
| CPCM Dielectric | -0.0676266 | Eh |
| Nuclear Repulsion | 13902.66864949 | Eh |
| Zero point vibrational energy | 0.7458879 | Eh |
| <S^2> | 0.754 | (expected value: 0.75) |
Report data
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