GENERAL INFO
| Title: | /transeff frq_opt_OH_bcl3_re_0_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4507 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H45BCl3N2OP4Re |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | P3 | 2.469743 |
| Re1 | P5 | 2.460467 |
| Re1 | P4 | 2.458928 |
| Re1 | P6 | 2.456507 |
| Re1 | O88 | 2.076873 |
| Re1 | N7 | 1.815734 |
| H2 | C14 | 1.098288 |
| P3 | C14 | 1.844522 |
| P3 | C15 | 1.837972 |
| P3 | C13 | 1.825145 |
| P4 | C23 | 1.836782 |
| P4 | C21 | 1.836627 |
| P4 | C22 | 1.832943 |
| P5 | C29 | 1.840063 |
| P5 | C31 | 1.833368 |
| P5 | C30 | 1.824430 |
| P6 | C38 | 1.841184 |
| P6 | C39 | 1.837573 |
| P6 | C37 | 1.831457 |
| N7 | N8 | 1.209078 |
| N8 | B84 | 1.492468 |
| H9 | C14 | 1.094320 |
| H10 | C14 | 1.097110 |
| H11 | C16 | 1.090129 |
| H12 | C17 | 1.091303 |
| C13 | H83 | 1.098061 |
| C13 | H81 | 1.096841 |
| C13 | H82 | 1.096744 |
| C15 | C20 | 1.404455 |
| C15 | C16 | 1.402198 |
| C16 | C17 | 1.397793 |
| C17 | C18 | 1.397282 |
| C18 | C19 | 1.398422 |
| C18 | H45 | 1.091134 |
| C19 | C20 | 1.395928 |
| C19 | H46 | 1.091408 |
| C20 | H47 | 1.091621 |
| C21 | H48 | 1.098291 |
| C21 | H49 | 1.097284 |
| C21 | H50 | 1.094232 |
| C22 | H52 | 1.098225 |
| C22 | H53 | 1.097132 |
| C22 | H51 | 1.096810 |
| C23 | C28 | 1.405375 |
| C23 | C24 | 1.401952 |
| C24 | C25 | 1.398098 |
| C24 | H54 | 1.090393 |
| C25 | C26 | 1.396812 |
| C25 | H55 | 1.091330 |
| C26 | C27 | 1.398632 |
| C26 | H56 | 1.091094 |
| C27 | C28 | 1.394862 |
| C27 | H57 | 1.091152 |
| C28 | H58 | 1.088776 |
| C29 | H59 | 1.098334 |
| C29 | H61 | 1.097266 |
| C29 | H60 | 1.093984 |
| C30 | H62 | 1.097512 |
| C30 | H63 | 1.096136 |
| C30 | H64 | 1.095914 |
| C31 | C32 | 1.404151 |
| C31 | C36 | 1.399780 |
| C32 | C33 | 1.395145 |
| C32 | H65 | 1.092917 |
| C33 | C34 | 1.398431 |
| C33 | H66 | 1.091591 |
| C34 | C35 | 1.396588 |
| C34 | H67 | 1.091256 |
| C35 | C36 | 1.396570 |
| C35 | H68 | 1.091130 |
| C36 | H69 | 1.089325 |
| C37 | H71 | 1.098022 |
| C37 | H72 | 1.095568 |
| C37 | H70 | 1.093858 |
| C38 | H75 | 1.098318 |
| C38 | H74 | 1.097726 |
| C38 | H73 | 1.094749 |
| C39 | C44 | 1.404011 |
| C39 | C40 | 1.400334 |
| C40 | C41 | 1.396662 |
| C40 | H76 | 1.089108 |
| C41 | C42 | 1.396447 |
| C41 | H77 | 1.091256 |
| C42 | C43 | 1.398089 |
| C42 | H78 | 1.091241 |
| C43 | C44 | 1.395031 |
| C43 | H79 | 1.091441 |
| C44 | H80 | 1.091418 |
| B84 | Cl85 | 1.900452 |
| B84 | Cl87 | 1.897769 |
| B84 | Cl86 | 1.881646 |
| O88 | H89 | 0.971340 |
Solvation input
| CPCM Dielectric | -0.04457497Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Re | 2.4000 |
| H | 1.3200 |
| P | 2.1600 |
| N | 1.8600 |
| C | 2.0400 |
| B | 2.3040 |
| Cl | 2.1000 |
| O | 1.8240 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4281.78721772 | Eh |
| Nuclear Repulsion | 8315.75001224 | Eh |
| Electronic Energy | -12597.53722996 | Eh |
| One Electron Energy | -22490.48712257 | Eh |
| Two Electron Energy | 9892.94989261 | Eh |
| Potential Energy | -8499.41457502 | Eh |
| Kinetic Energy | 4217.62735730 | Eh |
| Virial Ratio | 2.01521231 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.28726 | 24.61018 | -2.67708 |
| y | -40.18468 | 46.98788 | 6.80320 |
| z | 37.75279 | -37.47005 | 0.28274 |
| μ [Debye] | 18.59690 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -4281.78721772 | Eh |
| CPCM Dielectric | -0.04457497 | Eh |
| Nuclear Repulsion | 8315.75001224 | Eh |
| Zero point vibrational energy | 0.6870346 | Eh |
| <S^2> | -0 | (expected value: 0) |
Report data
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