GENERAL INFO
| Title: | /electrochem frq_opt_bcl3_re_0_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4630 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H44BCl4N2P4Re |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | Cl3 | 2.481749 |
| Re1 | P5 | 2.473632 |
| Re1 | P4 | 2.469502 |
| Re1 | P6 | 2.466587 |
| Re1 | P7 | 2.461629 |
| Re1 | N8 | 1.805702 |
| H2 | C15 | 1.098039 |
| P4 | C15 | 1.841475 |
| P4 | C16 | 1.838092 |
| P4 | C14 | 1.825126 |
| P5 | C22 | 1.839161 |
| P5 | C24 | 1.836673 |
| P5 | C23 | 1.829157 |
| P6 | C32 | 1.837520 |
| P6 | C30 | 1.836557 |
| P6 | C31 | 1.825570 |
| P7 | C39 | 1.842783 |
| P7 | C40 | 1.838067 |
| P7 | C38 | 1.830228 |
| N8 | N9 | 1.197140 |
| N9 | B85 | 1.498648 |
| H10 | C15 | 1.094318 |
| H11 | C15 | 1.097077 |
| H12 | C17 | 1.089295 |
| H13 | C18 | 1.091293 |
| C14 | H84 | 1.097945 |
| C14 | H82 | 1.097256 |
| C14 | H83 | 1.094545 |
| C16 | C21 | 1.404131 |
| C16 | C17 | 1.402458 |
| C17 | C18 | 1.397434 |
| C18 | C19 | 1.397213 |
| C19 | C20 | 1.398277 |
| C19 | H46 | 1.091117 |
| C20 | C21 | 1.395614 |
| C20 | H47 | 1.091336 |
| C21 | H48 | 1.091321 |
| C22 | H49 | 1.097889 |
| C22 | H50 | 1.097204 |
| C22 | H51 | 1.092918 |
| C23 | H53 | 1.098160 |
| C23 | H54 | 1.096234 |
| C23 | H52 | 1.095142 |
| C24 | C29 | 1.405789 |
| C24 | C25 | 1.401761 |
| C25 | C26 | 1.397912 |
| C25 | H55 | 1.090139 |
| C26 | C27 | 1.396760 |
| C26 | H56 | 1.091277 |
| C27 | C28 | 1.398569 |
| C27 | H57 | 1.091059 |
| C28 | C29 | 1.394783 |
| C28 | H58 | 1.091112 |
| C29 | H59 | 1.088921 |
| C30 | H60 | 1.097898 |
| C30 | H62 | 1.096783 |
| C30 | H61 | 1.093478 |
| C31 | H63 | 1.097231 |
| C31 | H64 | 1.096570 |
| C31 | H65 | 1.095172 |
| C32 | C33 | 1.403937 |
| C32 | C37 | 1.400457 |
| C33 | C34 | 1.395205 |
| C33 | H66 | 1.091308 |
| C34 | C35 | 1.398041 |
| C34 | H67 | 1.091489 |
| C35 | C36 | 1.396418 |
| C35 | H68 | 1.091197 |
| C36 | C37 | 1.396146 |
| C36 | H69 | 1.091077 |
| C37 | H70 | 1.088546 |
| C38 | H72 | 1.097857 |
| C38 | H73 | 1.095602 |
| C38 | H71 | 1.094594 |
| C39 | H75 | 1.098324 |
| C39 | H76 | 1.098156 |
| C39 | H74 | 1.095097 |
| C40 | C45 | 1.403636 |
| C40 | C41 | 1.400604 |
| C41 | C42 | 1.396328 |
| C41 | H77 | 1.089069 |
| C42 | C43 | 1.396603 |
| C42 | H78 | 1.091194 |
| C43 | C44 | 1.397771 |
| C43 | H79 | 1.091176 |
| C44 | C45 | 1.395074 |
| C44 | H80 | 1.091291 |
| C45 | H81 | 1.090117 |
| B85 | Cl86 | 1.893531 |
| B85 | Cl88 | 1.888497 |
| B85 | Cl87 | 1.875137 |
Solvation input
| CPCM Dielectric | -0.03659637Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4666.21727136 | Eh |
| Nuclear Repulsion | 8636.38189680 | Eh |
| Electronic Energy | -13302.59916816 | Eh |
| One Electron Energy | -23662.55715004 | Eh |
| Two Electron Energy | 10359.95798188 | Eh |
| Potential Energy | -9267.86195919 | Eh |
| Kinetic Energy | 4601.64468783 | Eh |
| Virial Ratio | 2.01403250 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.29653 | 20.77204 | -2.52449 |
| y | -51.81237 | 56.77710 | 4.96473 |
| z | 38.67739 | -38.76730 | -0.08992 |
| μ [Debye] | 14.15891 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -4666.21727136 | Eh |
| CPCM Dielectric | -0.03659637 | Eh |
| Nuclear Repulsion | 8636.3818968 | Eh |
| Zero point vibrational energy | 0.67615098 | Eh |
| <S^2> | 0 | (expected value: 0) |
Report data
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