GENERAL INFO
| Title: | /adducts frq_opt_bi3_w_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4658 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H44BClI3N2P4W |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| W1 | Cl3 | 2.546985 |
| W1 | P5 | 2.517140 |
| W1 | P7 | 2.506629 |
| W1 | P4 | 2.505995 |
| W1 | P6 | 2.505324 |
| W1 | N8 | 1.811276 |
| H2 | C15 | 1.098510 |
| P4 | C15 | 1.848495 |
| P4 | C16 | 1.841209 |
| P4 | C14 | 1.830495 |
| P5 | C22 | 1.847255 |
| P5 | C24 | 1.840203 |
| P5 | C23 | 1.837260 |
| P6 | C30 | 1.845152 |
| P6 | C32 | 1.844350 |
| P6 | C31 | 1.830386 |
| P7 | C39 | 1.850836 |
| P7 | C40 | 1.842777 |
| P7 | C38 | 1.837875 |
| N8 | N9 | 1.246095 |
| N9 | B85 | 1.399324 |
| H10 | C15 | 1.095605 |
| H11 | C15 | 1.097212 |
| H12 | C17 | 1.089711 |
| H13 | C18 | 1.091605 |
| C14 | H84 | 1.098820 |
| C14 | H82 | 1.098651 |
| C14 | H83 | 1.094510 |
| C16 | C21 | 1.405151 |
| C16 | C17 | 1.401926 |
| C17 | C18 | 1.398188 |
| C18 | C19 | 1.397127 |
| C19 | C20 | 1.399648 |
| C19 | H46 | 1.091234 |
| C20 | C21 | 1.394943 |
| C20 | H47 | 1.091582 |
| C21 | H48 | 1.092520 |
| C22 | H49 | 1.098549 |
| C22 | H50 | 1.098169 |
| C22 | H51 | 1.093781 |
| C23 | H53 | 1.098633 |
| C23 | H54 | 1.096438 |
| C23 | H52 | 1.095602 |
| C24 | C29 | 1.405605 |
| C24 | C25 | 1.402392 |
| C25 | C26 | 1.398385 |
| C25 | H55 | 1.090475 |
| C26 | C27 | 1.397152 |
| C26 | H56 | 1.091661 |
| C27 | C28 | 1.398900 |
| C27 | H57 | 1.091287 |
| C28 | C29 | 1.394883 |
| C28 | H58 | 1.091492 |
| C29 | H59 | 1.089607 |
| C30 | H60 | 1.098500 |
| C30 | H62 | 1.097171 |
| C30 | H61 | 1.094521 |
| C31 | H63 | 1.097735 |
| C31 | H64 | 1.096794 |
| C31 | H65 | 1.095582 |
| C32 | C33 | 1.404244 |
| C32 | C37 | 1.400482 |
| C33 | C34 | 1.395397 |
| C33 | H66 | 1.092258 |
| C34 | C35 | 1.398573 |
| C34 | H67 | 1.091826 |
| C35 | C36 | 1.396454 |
| C35 | H68 | 1.091393 |
| C36 | C37 | 1.396678 |
| C36 | H69 | 1.091329 |
| C37 | H70 | 1.088911 |
| C38 | H72 | 1.098115 |
| C38 | H71 | 1.096004 |
| C38 | H73 | 1.095279 |
| C39 | H76 | 1.099037 |
| C39 | H75 | 1.098735 |
| C39 | H74 | 1.095997 |
| C40 | C45 | 1.403586 |
| C40 | C41 | 1.400729 |
| C41 | C42 | 1.396953 |
| C41 | H77 | 1.089754 |
| C42 | C43 | 1.396942 |
| C42 | H78 | 1.091607 |
| C43 | C44 | 1.398227 |
| C43 | H79 | 1.091448 |
| C44 | C45 | 1.395458 |
| C44 | H80 | 1.091650 |
| C45 | H81 | 1.090890 |
| B85 | I88 | 2.392433 |
| B85 | I86 | 2.389356 |
| B85 | I87 | 2.282405 |
Solvation input
| CPCM Dielectric | -0.08408824Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| W | 2.4000 |
| H | 1.3200 |
| Cl | 2.1000 |
| P | 2.1600 |
| N | 1.8600 |
| C | 2.0400 |
| B | 2.3040 |
| I | 2.3760 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4167.84715768 | Eh |
| Nuclear Repulsion | 9276.11585875 | Eh |
| Electronic Energy | -13443.96301643 | Eh |
| One Electron Energy | -24613.44641180 | Eh |
| Two Electron Energy | 11169.48339537 | Eh |
| Potential Energy | -7727.51253021 | Eh |
| Kinetic Energy | 3559.66537253 | Eh |
| Virial Ratio | 2.17085364 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -314.45749 | 311.38263 | -3.07486 |
| y | 492.74738 | -487.03856 | 5.70882 |
| z | 58.72952 | -58.53506 | 0.19446 |
| μ [Debye] | 16.48904 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4167.84715768 | Eh |
| Final Single Point Energy | -4168.15349968 | |
| CPCM Dielectric | -0.08408824 | Eh |
| Nuclear Repulsion | 9276.11585875 | Eh |
| Zero point vibrational energy | 0.67101638 | Eh |
| Total enthalpy | -4167.42587714 | Eh |
| Final Gibbs free energy | -4167.56329517 | Eh |
Report data
This HTML file
