GENERAL INFO
| Title: | /electrochem frq_opt_bh3_re_-1_2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4626 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H47BClN2P4Re |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | Cl3 | 2.520821 |
| Re1 | P4 | 2.460172 |
| Re1 | P6 | 2.452014 |
| Re1 | P7 | 2.444810 |
| Re1 | P5 | 2.434138 |
| Re1 | N8 | 1.834557 |
| H2 | C15 | 1.098216 |
| P4 | C15 | 1.844879 |
| P4 | C14 | 1.834390 |
| P4 | C16 | 1.831865 |
| P5 | C22 | 1.844948 |
| P5 | C23 | 1.831505 |
| P5 | C24 | 1.827955 |
| P6 | C30 | 1.845618 |
| P6 | C31 | 1.827846 |
| P6 | C32 | 1.825033 |
| P7 | C39 | 1.854664 |
| P7 | C38 | 1.833576 |
| P7 | C40 | 1.822568 |
| N8 | N9 | 1.180328 |
| N9 | B85 | 1.560854 |
| H10 | C15 | 1.095223 |
| H11 | C15 | 1.096934 |
| H12 | C17 | 1.090181 |
| H13 | C18 | 1.092140 |
| C14 | H84 | 1.098659 |
| C14 | H82 | 1.096926 |
| C14 | H83 | 1.095059 |
| C16 | C17 | 1.413100 |
| C16 | C21 | 1.413013 |
| C17 | C18 | 1.395191 |
| C18 | C19 | 1.401350 |
| C19 | C20 | 1.405945 |
| C19 | H46 | 1.090895 |
| C20 | C21 | 1.392410 |
| C20 | H47 | 1.091997 |
| C21 | H48 | 1.090619 |
| C22 | H49 | 1.098671 |
| C22 | H50 | 1.097744 |
| C22 | H51 | 1.095088 |
| C23 | H53 | 1.098502 |
| C23 | H52 | 1.097154 |
| C23 | H54 | 1.096750 |
| C24 | C29 | 1.414633 |
| C24 | C25 | 1.410833 |
| C25 | C26 | 1.395180 |
| C25 | H55 | 1.090595 |
| C26 | C27 | 1.402914 |
| C26 | H56 | 1.092075 |
| C27 | C28 | 1.404670 |
| C27 | H57 | 1.090871 |
| C28 | C29 | 1.392409 |
| C28 | H58 | 1.092024 |
| C29 | H59 | 1.091081 |
| C30 | H60 | 1.098630 |
| C30 | H62 | 1.096901 |
| C30 | H61 | 1.095736 |
| C31 | H63 | 1.098232 |
| C31 | H64 | 1.096928 |
| C31 | H65 | 1.096223 |
| C32 | C33 | 1.419946 |
| C32 | C37 | 1.410384 |
| C33 | C34 | 1.391664 |
| C33 | H66 | 1.090865 |
| C34 | C35 | 1.405157 |
| C34 | H67 | 1.092875 |
| C35 | C36 | 1.406599 |
| C35 | H68 | 1.090974 |
| C36 | C37 | 1.392124 |
| C36 | H69 | 1.092096 |
| C37 | H70 | 1.089569 |
| C38 | H72 | 1.098382 |
| C38 | H73 | 1.097493 |
| C38 | H71 | 1.095796 |
| C39 | H76 | 1.098926 |
| C39 | H75 | 1.098494 |
| C39 | H74 | 1.096108 |
| C40 | C45 | 1.419072 |
| C40 | C41 | 1.409300 |
| C41 | C42 | 1.392583 |
| C41 | H77 | 1.090014 |
| C42 | C43 | 1.406402 |
| C42 | H78 | 1.092102 |
| C43 | C44 | 1.404419 |
| C43 | H79 | 1.090906 |
| C44 | C45 | 1.391989 |
| C44 | H80 | 1.092626 |
| C45 | H81 | 1.090044 |
| B85 | H86 | 1.229834 |
| B85 | H88 | 1.229112 |
| B85 | H87 | 1.223577 |
Solvation input
| CPCM Dielectric | -0.06747891Eh |
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 | -3287.14135111 | Eh |
| Nuclear Repulsion | 6975.03971867 | Eh |
| Electronic Energy | -10262.18106978 | Eh |
| One Electron Energy | -18470.56604118 | Eh |
| Two Electron Energy | 8208.38497140 | Eh |
| Potential Energy | -6511.86938890 | Eh |
| Kinetic Energy | 3224.72803780 | Eh |
| Virial Ratio | 2.01935460 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.45823 | 37.27333 | -0.18490 |
| y | -20.87923 | 23.85844 | 2.97921 |
| z | 40.11274 | -40.29926 | -0.18652 |
| μ [Debye] | 7.60191 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3287.14135111 | Eh |
| CPCM Dielectric | -0.06747891 | Eh |
| Nuclear Repulsion | 6975.03971867 | Eh |
| Zero point vibrational energy | 0.68971157 | Eh |
| <S^2> | 0.752 | (expected value: 0.75) |
Report data
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