GENERAL INFO
| Title: | /adducts frq_opt_bbr3_re_0_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4673 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H44BBr3ClN2P4Re |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | P5 | 2.479587 |
| Re1 | Cl3 | 2.476409 |
| Re1 | P6 | 2.469292 |
| Re1 | P4 | 2.467612 |
| Re1 | P7 | 2.466343 |
| Re1 | N8 | 1.802880 |
| H2 | C15 | 1.097997 |
| P4 | C15 | 1.840944 |
| P4 | C16 | 1.835387 |
| P4 | C14 | 1.824729 |
| P5 | C22 | 1.839755 |
| P5 | C24 | 1.836569 |
| P5 | C23 | 1.829095 |
| P6 | C32 | 1.836898 |
| P6 | C30 | 1.836449 |
| P6 | C31 | 1.825511 |
| P7 | C39 | 1.842795 |
| P7 | C40 | 1.836807 |
| P7 | C38 | 1.829937 |
| N8 | N9 | 1.198045 |
| N9 | B85 | 1.469368 |
| H10 | C15 | 1.094189 |
| H11 | C15 | 1.097051 |
| H12 | C17 | 1.089216 |
| H13 | C18 | 1.091275 |
| C14 | H84 | 1.097984 |
| C14 | H82 | 1.097802 |
| C14 | H83 | 1.094260 |
| C16 | C21 | 1.404158 |
| C16 | C17 | 1.402127 |
| C17 | C18 | 1.397389 |
| C18 | C19 | 1.397212 |
| C19 | C20 | 1.398568 |
| C19 | H46 | 1.091090 |
| C20 | C21 | 1.395360 |
| C20 | H47 | 1.091285 |
| C21 | H48 | 1.091608 |
| C22 | H49 | 1.097744 |
| C22 | H50 | 1.097450 |
| C22 | H51 | 1.092746 |
| C23 | H53 | 1.098180 |
| C23 | H54 | 1.095940 |
| C23 | H52 | 1.094981 |
| C24 | C29 | 1.405397 |
| C24 | C25 | 1.401783 |
| C25 | C26 | 1.397909 |
| C25 | H55 | 1.090114 |
| C26 | C27 | 1.396769 |
| C26 | H56 | 1.091266 |
| C27 | C28 | 1.398442 |
| C27 | H57 | 1.091045 |
| C28 | C29 | 1.394662 |
| C28 | H58 | 1.091025 |
| C29 | H59 | 1.089010 |
| C30 | H60 | 1.097818 |
| C30 | H62 | 1.096805 |
| C30 | H61 | 1.093444 |
| C31 | H63 | 1.097222 |
| C31 | H64 | 1.096620 |
| C31 | H65 | 1.095289 |
| C32 | C33 | 1.403888 |
| C32 | C37 | 1.400396 |
| C33 | C34 | 1.395228 |
| C33 | H66 | 1.091366 |
| C34 | C35 | 1.398057 |
| C34 | H67 | 1.091473 |
| C35 | C36 | 1.396441 |
| C35 | H68 | 1.091179 |
| C36 | C37 | 1.396087 |
| C36 | H69 | 1.091044 |
| C37 | H70 | 1.088567 |
| C38 | H72 | 1.097777 |
| C38 | H73 | 1.095348 |
| C38 | H71 | 1.094796 |
| C39 | H75 | 1.098411 |
| C39 | H76 | 1.098195 |
| C39 | H74 | 1.094881 |
| C40 | C45 | 1.403403 |
| C40 | C41 | 1.400509 |
| C41 | C42 | 1.396263 |
| C41 | H77 | 1.089136 |
| C42 | C43 | 1.396724 |
| C42 | H78 | 1.091177 |
| C43 | C44 | 1.397800 |
| C43 | H79 | 1.091163 |
| C44 | C45 | 1.394977 |
| C44 | H80 | 1.091210 |
| C45 | H81 | 1.089794 |
| B85 | Br86 | 2.072532 |
| B85 | Br88 | 2.067001 |
| B85 | Br87 | 2.048928 |
Solvation input
| CPCM Dielectric | -0.03666911Eh |
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 |
| Br | 2.2200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -11008.72087227 | Eh |
| Nuclear Repulsion | 10694.49051046 | Eh |
| Electronic Energy | -21703.21138273 | Eh |
| One Electron Energy | -36620.73315337 | Eh |
| Two Electron Energy | 14917.52177064 | Eh |
| Potential Energy | -21941.80195405 | Eh |
| Kinetic Energy | 10933.08108178 | Eh |
| Virial Ratio | 2.00691843 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.80096 | 33.11376 | -2.68720 |
| y | -30.82612 | 36.24545 | 5.41933 |
| z | 40.73333 | -40.88120 | -0.14787 |
| μ [Debye] | 15.37989 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -11008.72087227 | Eh |
| CPCM Dielectric | -0.03666911 | Eh |
| Nuclear Repulsion | 10694.49051046 | Eh |
| Zero point vibrational energy | 0.67519789 | Eh |
Report data
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