GENERAL INFO
| Title: | /electrochem frq_opt_re_0_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4609 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H44ClN2P4Re |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | Cl3 | 2.534436 |
| Re1 | P6 | 2.431511 |
| Re1 | P4 | 2.429857 |
| Re1 | P5 | 2.428882 |
| Re1 | P7 | 2.421946 |
| Re1 | N8 | 1.891202 |
| H2 | C15 | 1.098238 |
| P4 | C16 | 1.850216 |
| P4 | C15 | 1.850005 |
| P4 | C14 | 1.836731 |
| P5 | C24 | 1.845454 |
| P5 | C22 | 1.845041 |
| P5 | C23 | 1.834809 |
| P6 | C32 | 1.845886 |
| P6 | C30 | 1.845030 |
| P6 | C31 | 1.833292 |
| P7 | C39 | 1.851552 |
| P7 | C40 | 1.844635 |
| P7 | C38 | 1.836488 |
| N8 | N9 | 1.154357 |
| H10 | C15 | 1.094966 |
| H11 | C15 | 1.097473 |
| H12 | C17 | 1.089671 |
| H13 | C18 | 1.091557 |
| C14 | H84 | 1.097976 |
| C14 | H82 | 1.097620 |
| C14 | H83 | 1.095526 |
| C16 | C21 | 1.404298 |
| C16 | C17 | 1.403241 |
| C17 | C18 | 1.398094 |
| C18 | C19 | 1.397152 |
| C19 | C20 | 1.398190 |
| C19 | H46 | 1.091269 |
| C20 | C21 | 1.396218 |
| C20 | H47 | 1.091649 |
| C21 | H48 | 1.092074 |
| C22 | H49 | 1.098160 |
| C22 | H50 | 1.097515 |
| C22 | H51 | 1.094051 |
| C23 | H53 | 1.098340 |
| C23 | H52 | 1.096540 |
| C23 | H54 | 1.096403 |
| C24 | C29 | 1.406351 |
| C24 | C25 | 1.401929 |
| C25 | C26 | 1.398554 |
| C25 | H55 | 1.090345 |
| C26 | C27 | 1.396462 |
| C26 | H56 | 1.091497 |
| C27 | C28 | 1.398923 |
| C27 | H57 | 1.091149 |
| C28 | C29 | 1.395320 |
| C28 | H58 | 1.091459 |
| C29 | H59 | 1.090167 |
| C30 | H60 | 1.098331 |
| C30 | H62 | 1.096975 |
| C30 | H61 | 1.094851 |
| C31 | H63 | 1.098162 |
| C31 | H64 | 1.096654 |
| C31 | H65 | 1.094750 |
| C32 | C33 | 1.404113 |
| C32 | C37 | 1.400665 |
| C33 | C34 | 1.395280 |
| C33 | H66 | 1.092200 |
| C34 | C35 | 1.398171 |
| C34 | H67 | 1.091814 |
| C35 | C36 | 1.396303 |
| C35 | H68 | 1.091402 |
| C36 | C37 | 1.396912 |
| C36 | H69 | 1.091410 |
| C37 | H70 | 1.088872 |
| C38 | H72 | 1.098273 |
| C38 | H73 | 1.096204 |
| C38 | H71 | 1.094907 |
| C39 | H76 | 1.098273 |
| C39 | H75 | 1.098068 |
| C39 | H74 | 1.095186 |
| C40 | C45 | 1.403711 |
| C40 | C41 | 1.400281 |
| C41 | C42 | 1.396951 |
| C41 | H77 | 1.089170 |
| C42 | C43 | 1.396437 |
| C42 | H78 | 1.091415 |
| C43 | C44 | 1.398083 |
| C43 | H79 | 1.091299 |
| C44 | C45 | 1.395174 |
| C44 | H80 | 1.091647 |
| C45 | H81 | 1.090388 |
Solvation input
| CPCM Dielectric | -0.02359169Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3260.43161406 | Eh |
| Nuclear Repulsion | 6719.85238319 | Eh |
| Electronic Energy | -9980.28399725 | Eh |
| One Electron Energy | -17893.30747525 | Eh |
| Two Electron Energy | 7913.02347800 | Eh |
| Potential Energy | -6458.69216440 | Eh |
| Kinetic Energy | 3198.26055034 | Eh |
| Virial Ratio | 2.01943902 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -45.01592 | 45.22059 | 0.20467 |
| y | -9.03402 | 8.76154 | -0.27248 |
| z | 40.19895 | -40.25932 | -0.06037 |
| μ [Debye] | 0.87969 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3260.43161406 | Eh |
| CPCM Dielectric | -0.02359169 | Eh |
| Nuclear Repulsion | 6719.85238319 | Eh |
| Zero point vibrational energy | 0.66629989 | Eh |
| <S^2> | -0 | (expected value: 0) |
Report data
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