GENERAL INFO
| Title: | /adducts frq_opt_bf3_mo_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4665 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H44BClF3MoN2P4 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mo1 | Cl3 | 2.604539 |
| Mo1 | P4 | 2.498129 |
| Mo1 | P6 | 2.491897 |
| Mo1 | P5 | 2.473097 |
| Mo1 | P7 | 2.470264 |
| Mo1 | N8 | 1.815461 |
| H2 | C15 | 1.098894 |
| P4 | C15 | 1.852379 |
| P4 | C16 | 1.852298 |
| P4 | C14 | 1.833670 |
| P5 | C22 | 1.848105 |
| P5 | C24 | 1.845153 |
| P5 | C23 | 1.839813 |
| P6 | C32 | 1.848082 |
| P6 | C30 | 1.847994 |
| P6 | C31 | 1.833967 |
| P7 | C39 | 1.853539 |
| P7 | C40 | 1.848198 |
| P7 | C38 | 1.842183 |
| N8 | N9 | 1.224502 |
| N9 | B85 | 1.535836 |
| H10 | C15 | 1.096295 |
| H11 | C15 | 1.097624 |
| H12 | C17 | 1.090020 |
| H13 | C18 | 1.091767 |
| C14 | H84 | 1.098890 |
| C14 | H82 | 1.096667 |
| C14 | H83 | 1.095040 |
| C16 | C21 | 1.405176 |
| C16 | C17 | 1.403519 |
| C17 | C18 | 1.398525 |
| C18 | C19 | 1.397141 |
| C19 | C20 | 1.398766 |
| C19 | H46 | 1.091373 |
| C20 | C21 | 1.396026 |
| C20 | H47 | 1.091854 |
| C21 | H48 | 1.092217 |
| C22 | H49 | 1.099158 |
| C22 | H50 | 1.097641 |
| C22 | H51 | 1.095226 |
| C23 | H53 | 1.099056 |
| C23 | H54 | 1.097106 |
| C23 | H52 | 1.097052 |
| C24 | C29 | 1.407148 |
| C24 | C25 | 1.402864 |
| C25 | C26 | 1.398774 |
| C25 | H55 | 1.090712 |
| C26 | C27 | 1.396980 |
| C26 | H56 | 1.091806 |
| C27 | C28 | 1.399497 |
| C27 | H57 | 1.091327 |
| C28 | C29 | 1.395300 |
| C28 | H58 | 1.091708 |
| C29 | H59 | 1.090465 |
| C30 | H60 | 1.099083 |
| C30 | H62 | 1.097053 |
| C30 | H61 | 1.095608 |
| C31 | H63 | 1.098257 |
| C31 | H64 | 1.096800 |
| C31 | H65 | 1.095352 |
| C32 | C33 | 1.404681 |
| C32 | C37 | 1.400740 |
| C33 | C34 | 1.395127 |
| C33 | H66 | 1.092623 |
| C34 | C35 | 1.398791 |
| C34 | H67 | 1.091996 |
| C35 | C36 | 1.396242 |
| C35 | H68 | 1.091521 |
| C36 | C37 | 1.397424 |
| C36 | H69 | 1.091606 |
| C37 | H70 | 1.089177 |
| C38 | H72 | 1.098812 |
| C38 | H73 | 1.096603 |
| C38 | H71 | 1.095846 |
| C39 | H76 | 1.099137 |
| C39 | H75 | 1.098006 |
| C39 | H74 | 1.096769 |
| C40 | C45 | 1.404894 |
| C40 | C41 | 1.400894 |
| C41 | C42 | 1.397457 |
| C41 | H77 | 1.089538 |
| C42 | C43 | 1.396489 |
| C42 | H78 | 1.091724 |
| C43 | C44 | 1.398653 |
| C43 | H79 | 1.091533 |
| C44 | C45 | 1.395594 |
| C44 | H80 | 1.091977 |
| C45 | H81 | 1.092483 |
| B85 | F86 | 1.431330 |
| B85 | F88 | 1.429158 |
| B85 | F87 | 1.421443 |
Solvation input
| CPCM Dielectric | -0.08733461Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Mo | 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 | -3575.14083894 | Eh |
| Nuclear Repulsion | 7737.13455731 | Eh |
| Electronic Energy | -11312.27539625 | Eh |
| One Electron Energy | -20401.12062028 | Eh |
| Two Electron Energy | 9088.84522403 | Eh |
| Potential Energy | -7093.74760213 | Eh |
| Kinetic Energy | 3518.60676319 | Eh |
| Virial Ratio | 2.01606718 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.48929 | 20.88321 | -2.60607 |
| y | -2.18875 | 6.20127 | 4.01252 |
| z | 20.15922 | -19.57716 | 0.58207 |
| μ [Debye] | 12.25104 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3575.14083894 | Eh |
| CPCM Dielectric | -0.08733461 | Eh |
| Nuclear Repulsion | 7737.13455731 | Eh |
| Zero point vibrational energy | 0.67654191 | Eh |
Report data
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