GENERAL INFO
| Title: | /electrochem frq_opt_bcl3_re_1_2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4628 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H44BCl4N2P4Re |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | P4 | 2.518767 |
| Re1 | P5 | 2.513322 |
| Re1 | P7 | 2.502991 |
| Re1 | P6 | 2.491825 |
| Re1 | Cl3 | 2.384891 |
| Re1 | N8 | 1.846488 |
| H2 | C15 | 1.097873 |
| P4 | C15 | 1.838160 |
| P4 | C16 | 1.836936 |
| P4 | C14 | 1.825354 |
| P5 | C24 | 1.823926 |
| P5 | C23 | 1.822601 |
| P5 | C22 | 1.822283 |
| P6 | C32 | 1.831188 |
| P6 | C30 | 1.831178 |
| P6 | C31 | 1.820738 |
| P7 | C40 | 1.830512 |
| P7 | C39 | 1.830348 |
| P7 | C38 | 1.826178 |
| N8 | N9 | 1.173826 |
| N9 | B85 | 1.540926 |
| H10 | C15 | 1.093372 |
| H11 | C15 | 1.097154 |
| H12 | C17 | 1.089692 |
| H13 | C18 | 1.090962 |
| C14 | H84 | 1.097830 |
| C14 | H82 | 1.096051 |
| C14 | H83 | 1.095004 |
| C16 | C21 | 1.404570 |
| C16 | C17 | 1.403073 |
| C17 | C18 | 1.397155 |
| C18 | C19 | 1.396748 |
| C19 | C20 | 1.397622 |
| C19 | H46 | 1.090921 |
| C20 | C21 | 1.395633 |
| C20 | H47 | 1.091011 |
| C21 | H48 | 1.089563 |
| C22 | H49 | 1.097833 |
| C22 | H50 | 1.096279 |
| C22 | H51 | 1.093416 |
| C23 | H53 | 1.098102 |
| C23 | H54 | 1.096164 |
| C23 | H52 | 1.095586 |
| C24 | C29 | 1.407207 |
| C24 | C25 | 1.403778 |
| C25 | C26 | 1.395560 |
| C25 | H55 | 1.089478 |
| C26 | C27 | 1.397633 |
| C26 | H56 | 1.090797 |
| C27 | C28 | 1.397630 |
| C27 | H57 | 1.090808 |
| C28 | C29 | 1.394561 |
| C28 | H58 | 1.090455 |
| C29 | H59 | 1.088600 |
| C30 | H60 | 1.098033 |
| C30 | H62 | 1.095907 |
| C30 | H61 | 1.093333 |
| C31 | H63 | 1.097065 |
| C31 | H64 | 1.096715 |
| C31 | H65 | 1.095720 |
| C32 | C33 | 1.404047 |
| C32 | C37 | 1.400765 |
| C33 | C34 | 1.394845 |
| C33 | H66 | 1.090291 |
| C34 | C35 | 1.397684 |
| C34 | H67 | 1.091092 |
| C35 | C36 | 1.396098 |
| C35 | H68 | 1.090962 |
| C36 | C37 | 1.395899 |
| C36 | H69 | 1.090718 |
| C37 | H70 | 1.088232 |
| C38 | H72 | 1.097879 |
| C38 | H73 | 1.096220 |
| C38 | H71 | 1.092806 |
| C39 | H75 | 1.098043 |
| C39 | H76 | 1.097959 |
| C39 | H74 | 1.093743 |
| C40 | C45 | 1.403516 |
| C40 | C41 | 1.402004 |
| C41 | C42 | 1.395598 |
| C41 | H77 | 1.088069 |
| C42 | C43 | 1.396278 |
| C42 | H78 | 1.090730 |
| C43 | C44 | 1.397010 |
| C43 | H79 | 1.090905 |
| C44 | C45 | 1.394095 |
| C44 | H80 | 1.090853 |
| C45 | H81 | 1.086971 |
| B85 | Cl86 | 1.863704 |
| B85 | Cl88 | 1.863032 |
| B85 | Cl87 | 1.855130 |
Solvation input
| CPCM Dielectric | -0.07765386Eh |
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 | -4666.02170805 | Eh |
| Nuclear Repulsion | 8633.61732540 | Eh |
| Electronic Energy | -13299.63903345 | Eh |
| One Electron Energy | -23613.47441021 | Eh |
| Two Electron Energy | 10313.83537675 | Eh |
| Potential Energy | -9267.42139331 | Eh |
| Kinetic Energy | 4601.39968526 | Eh |
| Virial Ratio | 2.01404399 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.99019 | 20.43244 | -1.55774 |
| y | -59.06678 | 64.04231 | 4.97554 |
| z | 32.71723 | -33.31423 | -0.59700 |
| μ [Debye] | 13.33873 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -4666.02170805 | Eh |
| CPCM Dielectric | -0.07765386 | Eh |
| Nuclear Repulsion | 8633.6173254 | Eh |
| Zero point vibrational energy | 0.67696443 | Eh |
| <S^2> | 0.755 | (expected value: 0.75) |
Report data
This HTML file
