GENERAL INFO
| Title: | /electrochem frq_opt_re_2_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4606 |
| 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 | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | P4 | 2.477210 |
| Re1 | P7 | 2.439802 |
| Re1 | P5 | 2.437586 |
| Re1 | Cl3 | 2.315856 |
| Re1 | N8 | 1.989663 |
| H2 | C15 | 1.097815 |
| P4 | C15 | 1.830324 |
| P4 | C16 | 1.829599 |
| P4 | C14 | 1.823500 |
| P5 | C23 | 1.823266 |
| P5 | C22 | 1.819147 |
| P5 | C24 | 1.808098 |
| P6 | C30 | 1.836871 |
| P6 | C32 | 1.833850 |
| P6 | C31 | 1.829327 |
| P7 | C39 | 1.824903 |
| P7 | C38 | 1.822919 |
| P7 | C40 | 1.812890 |
| N8 | N9 | 1.130134 |
| H10 | C15 | 1.097188 |
| H11 | C15 | 1.095450 |
| H12 | C17 | 1.089693 |
| H13 | C18 | 1.090809 |
| C14 | H84 | 1.097762 |
| C14 | H83 | 1.096196 |
| C14 | H82 | 1.095833 |
| C16 | C21 | 1.405843 |
| C16 | C17 | 1.404013 |
| C17 | C18 | 1.396876 |
| C18 | C19 | 1.396464 |
| C19 | C20 | 1.398113 |
| C19 | H46 | 1.090821 |
| C20 | C21 | 1.394979 |
| C20 | H47 | 1.090825 |
| C21 | H48 | 1.088626 |
| C22 | H49 | 1.098954 |
| C22 | H50 | 1.094829 |
| C22 | H51 | 1.094585 |
| C23 | H53 | 1.099758 |
| C23 | H54 | 1.096408 |
| C23 | H52 | 1.093762 |
| C24 | C29 | 1.406184 |
| C24 | C25 | 1.402252 |
| C25 | C26 | 1.396554 |
| C25 | H55 | 1.089638 |
| C26 | C27 | 1.396955 |
| C26 | H56 | 1.090479 |
| C27 | C28 | 1.399028 |
| C27 | H57 | 1.090674 |
| C28 | C29 | 1.392853 |
| C28 | H58 | 1.090379 |
| C29 | H59 | 1.089717 |
| C30 | H60 | 1.097600 |
| C30 | H61 | 1.095153 |
| C30 | H62 | 1.094854 |
| C31 | H63 | 1.097897 |
| C31 | H64 | 1.092756 |
| C31 | H65 | 1.092339 |
| C32 | C33 | 1.406238 |
| C32 | C37 | 1.402852 |
| C33 | C34 | 1.395161 |
| C33 | H66 | 1.088201 |
| C34 | C35 | 1.398339 |
| C34 | H67 | 1.090945 |
| C35 | C36 | 1.396019 |
| C35 | H68 | 1.090921 |
| C36 | C37 | 1.396380 |
| C36 | H69 | 1.090762 |
| C37 | H70 | 1.087924 |
| C38 | H72 | 1.098914 |
| C38 | H71 | 1.095865 |
| C38 | H73 | 1.093640 |
| C39 | H76 | 1.099050 |
| C39 | H74 | 1.095801 |
| C39 | H75 | 1.095222 |
| C40 | C41 | 1.404312 |
| C40 | C45 | 1.401457 |
| C41 | C42 | 1.393912 |
| C41 | H77 | 1.089087 |
| C42 | C43 | 1.398083 |
| C42 | H78 | 1.090550 |
| C43 | C44 | 1.396878 |
| C43 | H79 | 1.090756 |
| C44 | C45 | 1.395684 |
| C44 | H80 | 1.090429 |
| C45 | H81 | 1.088102 |
Solvation input
| CPCM Dielectric | -0.19228323Eh |
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 | -3260.06379503 | Eh |
| Nuclear Repulsion | 6741.62577512 | Eh |
| Electronic Energy | -10001.68957015 | Eh |
| One Electron Energy | -17858.71432435 | Eh |
| Two Electron Energy | 7857.02475420 | Eh |
| Potential Energy | -6457.88587954 | Eh |
| Kinetic Energy | 3197.82208451 | Eh |
| Virial Ratio | 2.01946378 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -48.68506 | 49.46544 | 0.78038 |
| y | -36.75603 | 35.84350 | -0.91253 |
| z | 64.43129 | -64.65353 | -0.22224 |
| μ [Debye] | 3.10381 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3260.06379503 | Eh |
| CPCM Dielectric | -0.19228323 | Eh |
| Nuclear Repulsion | 6741.62577512 | Eh |
| Zero point vibrational energy | 0.66965524 | Eh |
| <S^2> | -0 | (expected value: 0) |
Report data
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