GENERAL INFO
| Title: | /electrochem frq_opt_uks_bi3_re_0_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4603 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H44BClI3N2P4Re |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | P5 | 2.482179 |
| Re1 | Cl3 | 2.471050 |
| Re1 | P7 | 2.469536 |
| Re1 | P6 | 2.468575 |
| Re1 | P4 | 2.462448 |
| Re1 | N8 | 1.803878 |
| H2 | C15 | 1.097989 |
| P4 | C15 | 1.841183 |
| P4 | C16 | 1.834739 |
| P4 | C14 | 1.826063 |
| P5 | C22 | 1.839580 |
| P5 | C24 | 1.837299 |
| P5 | C23 | 1.828567 |
| P6 | C30 | 1.836472 |
| P6 | C32 | 1.836407 |
| P6 | C31 | 1.825838 |
| P7 | C39 | 1.842595 |
| P7 | C40 | 1.836166 |
| P7 | C38 | 1.829398 |
| N8 | N9 | 1.192823 |
| N9 | B85 | 1.437217 |
| H10 | C15 | 1.093976 |
| H11 | C15 | 1.097197 |
| H12 | C17 | 1.089247 |
| H13 | C18 | 1.091274 |
| C14 | H82 | 1.098656 |
| C14 | H84 | 1.097940 |
| C14 | H83 | 1.094633 |
| C16 | C21 | 1.404119 |
| C16 | C17 | 1.402001 |
| C17 | C18 | 1.397407 |
| C18 | C19 | 1.397222 |
| C19 | C20 | 1.398687 |
| C19 | H46 | 1.091077 |
| C20 | C21 | 1.395287 |
| C20 | H47 | 1.091255 |
| C21 | H48 | 1.091795 |
| C22 | H50 | 1.097940 |
| C22 | H49 | 1.097716 |
| C22 | H51 | 1.092605 |
| C23 | H53 | 1.098134 |
| C23 | H54 | 1.095814 |
| C23 | H52 | 1.095198 |
| C24 | C29 | 1.404975 |
| C24 | C25 | 1.401823 |
| C25 | C26 | 1.397917 |
| C25 | H55 | 1.090146 |
| C26 | C27 | 1.396699 |
| C26 | H56 | 1.091267 |
| C27 | C28 | 1.398193 |
| C27 | H57 | 1.091042 |
| C28 | C29 | 1.394530 |
| C28 | H58 | 1.090981 |
| C29 | H59 | 1.089459 |
| C30 | H60 | 1.097848 |
| C30 | H62 | 1.096895 |
| C30 | H61 | 1.093505 |
| C31 | H63 | 1.097288 |
| C31 | H64 | 1.096705 |
| C31 | H65 | 1.095295 |
| C32 | C33 | 1.403794 |
| C32 | C37 | 1.400347 |
| C33 | C34 | 1.395219 |
| C33 | H66 | 1.091483 |
| C34 | C35 | 1.398088 |
| C34 | H67 | 1.091466 |
| C35 | C36 | 1.396465 |
| C35 | H68 | 1.091173 |
| C36 | C37 | 1.396080 |
| C36 | H69 | 1.091041 |
| C37 | H70 | 1.088622 |
| C38 | H72 | 1.097719 |
| C38 | H73 | 1.095253 |
| C38 | H71 | 1.095126 |
| C39 | H75 | 1.098670 |
| C39 | H76 | 1.098259 |
| C39 | H74 | 1.094591 |
| C40 | C45 | 1.403168 |
| C40 | C41 | 1.400351 |
| C41 | C42 | 1.396338 |
| C41 | H77 | 1.089228 |
| C42 | C43 | 1.396857 |
| C42 | H78 | 1.091172 |
| C43 | C44 | 1.397765 |
| C43 | H79 | 1.091151 |
| C44 | C45 | 1.394656 |
| C44 | H80 | 1.091218 |
| C45 | H81 | 1.089150 |
| B85 | I86 | 2.306455 |
| B85 | I88 | 2.298636 |
| B85 | I87 | 2.277216 |
Solvation input
| CPCM Dielectric | -0.03511959Eh |
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 |
| I | 2.3760 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4178.95481033 | Eh |
| Nuclear Repulsion | 9395.17927126 | Eh |
| Electronic Energy | -13574.13408160 | Eh |
| One Electron Energy | -24826.74093533 | Eh |
| Two Electron Energy | 11252.60685374 | Eh |
| Potential Energy | -7742.26139940 | Eh |
| Kinetic Energy | 3563.30658907 | Eh |
| Virial Ratio | 2.17277442 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -299.01663 | 296.37207 | -2.64456 |
| y | 496.18251 | -490.42915 | 5.75336 |
| z | 45.52286 | -45.72998 | -0.20712 |
| μ [Debye] | 16.10339 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -4178.95481033 | Eh |
| CPCM Dielectric | -0.03511959 | Eh |
| Nuclear Repulsion | 9395.17927126 | Eh |
| Zero point vibrational energy | 0.67454057 | Eh |
| <S^2> | -0 | (expected value: 0) |
Report data
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