GENERAL INFO
| Title: | /adducts frq_opt_bf3_w_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4664 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H44BClF3N2P4W |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| W1 | Cl3 | 2.591430 |
| W1 | P4 | 2.502431 |
| W1 | P6 | 2.497892 |
| W1 | P5 | 2.476286 |
| W1 | P7 | 2.475058 |
| W1 | N8 | 1.831696 |
| H2 | C15 | 1.098840 |
| P4 | C16 | 1.852605 |
| P4 | C15 | 1.851606 |
| P4 | C14 | 1.832637 |
| P5 | C22 | 1.847557 |
| P5 | C24 | 1.844612 |
| P5 | C23 | 1.839969 |
| P6 | C32 | 1.848330 |
| P6 | C30 | 1.847439 |
| P6 | C31 | 1.833141 |
| P7 | C39 | 1.852686 |
| P7 | C40 | 1.847811 |
| P7 | C38 | 1.842278 |
| N8 | N9 | 1.233274 |
| N9 | B85 | 1.529017 |
| H10 | C15 | 1.096306 |
| H11 | C15 | 1.097628 |
| H12 | C17 | 1.089978 |
| H13 | C18 | 1.091751 |
| C14 | H84 | 1.098811 |
| C14 | H82 | 1.096617 |
| C14 | H83 | 1.094890 |
| C16 | C21 | 1.405080 |
| C16 | C17 | 1.403399 |
| C17 | C18 | 1.398493 |
| C18 | C19 | 1.397110 |
| C19 | C20 | 1.398766 |
| C19 | H46 | 1.091357 |
| C20 | C21 | 1.395976 |
| C20 | H47 | 1.091831 |
| C21 | H48 | 1.092024 |
| C22 | H49 | 1.099163 |
| C22 | H50 | 1.097726 |
| C22 | H51 | 1.095239 |
| C23 | H53 | 1.098941 |
| C23 | H54 | 1.097104 |
| C23 | H52 | 1.097032 |
| C24 | C29 | 1.407075 |
| C24 | C25 | 1.402747 |
| C25 | C26 | 1.398755 |
| C25 | H55 | 1.090728 |
| C26 | C27 | 1.397073 |
| C26 | H56 | 1.091809 |
| C27 | C28 | 1.399577 |
| C27 | H57 | 1.091338 |
| C28 | C29 | 1.395289 |
| C28 | H58 | 1.091725 |
| C29 | H59 | 1.090721 |
| C30 | H60 | 1.098984 |
| C30 | H62 | 1.097077 |
| C30 | H61 | 1.095640 |
| C31 | H63 | 1.098169 |
| C31 | H64 | 1.096702 |
| C31 | H65 | 1.095188 |
| C32 | C33 | 1.404603 |
| C32 | C37 | 1.400611 |
| C33 | C34 | 1.395106 |
| C33 | H66 | 1.092469 |
| C34 | C35 | 1.398792 |
| C34 | H67 | 1.091965 |
| C35 | C36 | 1.396212 |
| C35 | H68 | 1.091503 |
| C36 | C37 | 1.397343 |
| C36 | H69 | 1.091579 |
| C37 | H70 | 1.089095 |
| C38 | H72 | 1.098683 |
| C38 | H73 | 1.096573 |
| C38 | H71 | 1.095854 |
| C39 | H76 | 1.099142 |
| C39 | H75 | 1.098065 |
| C39 | H74 | 1.096839 |
| C40 | C45 | 1.404816 |
| C40 | C41 | 1.400736 |
| C41 | C42 | 1.397504 |
| C41 | H77 | 1.089612 |
| C42 | C43 | 1.396490 |
| C42 | H78 | 1.091731 |
| C43 | C44 | 1.398711 |
| C43 | H79 | 1.091540 |
| C44 | C45 | 1.395643 |
| C44 | H80 | 1.091995 |
| C45 | H81 | 1.092884 |
| B85 | F86 | 1.435281 |
| B85 | F88 | 1.433171 |
| B85 | F87 | 1.424241 |
Solvation input
| CPCM Dielectric | -0.08974213Eh |
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 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3574.03745019 | Eh |
| Nuclear Repulsion | 7736.03474520 | Eh |
| Electronic Energy | -11310.07219539 | Eh |
| One Electron Energy | -20395.82386193 | Eh |
| Two Electron Energy | 9085.75166655 | Eh |
| Potential Energy | -7092.23319436 | Eh |
| Kinetic Energy | 3518.19574418 | Eh |
| Virial Ratio | 2.01587226 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.94632 | 31.17220 | -2.77413 |
| y | -27.92785 | 32.50810 | 4.58025 |
| z | 38.45645 | -37.95509 | 0.50137 |
| μ [Debye] | 13.67049 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3574.03745019 | Eh |
| CPCM Dielectric | -0.08974213 | Eh |
| Nuclear Repulsion | 7736.0347452 | Eh |
| Zero point vibrational energy | 0.67641819 | Eh |
Report data
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