GENERAL INFO
| Title: | /adducts frq_opt_bbr3_mo_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4674 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H44BBr3ClMoN2P4 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mo1 | Cl3 | 2.573389 |
| Mo1 | P5 | 2.506105 |
| Mo1 | P4 | 2.502270 |
| Mo1 | P6 | 2.495525 |
| Mo1 | P7 | 2.494133 |
| Mo1 | N8 | 1.796650 |
| H2 | C15 | 1.098689 |
| P4 | C15 | 1.849953 |
| P4 | C16 | 1.843534 |
| P4 | C14 | 1.831912 |
| P5 | C22 | 1.848676 |
| P5 | C24 | 1.841263 |
| P5 | C23 | 1.838680 |
| P6 | C30 | 1.846349 |
| P6 | C32 | 1.844970 |
| P6 | C31 | 1.831743 |
| P7 | C39 | 1.851943 |
| P7 | C40 | 1.844636 |
| P7 | C38 | 1.839040 |
| N8 | N9 | 1.237550 |
| N9 | B85 | 1.432128 |
| H10 | C15 | 1.095625 |
| H11 | C15 | 1.097259 |
| H12 | C17 | 1.089705 |
| H13 | C18 | 1.091675 |
| C14 | H84 | 1.098870 |
| C14 | H82 | 1.098029 |
| C14 | H83 | 1.094708 |
| C16 | C21 | 1.405090 |
| C16 | C17 | 1.402350 |
| C17 | C18 | 1.398345 |
| C18 | C19 | 1.397138 |
| C19 | C20 | 1.399414 |
| C19 | H46 | 1.091286 |
| C20 | C21 | 1.395188 |
| C20 | H47 | 1.091684 |
| C21 | H48 | 1.092654 |
| C22 | H49 | 1.098660 |
| C22 | H50 | 1.097844 |
| C22 | H51 | 1.094028 |
| C23 | H53 | 1.098886 |
| C23 | H54 | 1.096407 |
| C23 | H52 | 1.095830 |
| C24 | C29 | 1.406044 |
| C24 | C25 | 1.402632 |
| C25 | C26 | 1.398469 |
| C25 | H55 | 1.090475 |
| C26 | C27 | 1.397125 |
| C26 | H56 | 1.091699 |
| C27 | C28 | 1.399044 |
| C27 | H57 | 1.091306 |
| C28 | C29 | 1.394986 |
| C28 | H58 | 1.091505 |
| C29 | H59 | 1.089282 |
| C30 | H60 | 1.098688 |
| C30 | H62 | 1.097128 |
| C30 | H61 | 1.094591 |
| C31 | H63 | 1.097868 |
| C31 | H64 | 1.096833 |
| C31 | H65 | 1.095759 |
| C32 | C33 | 1.404443 |
| C32 | C37 | 1.400574 |
| C33 | C34 | 1.395376 |
| C33 | H66 | 1.092453 |
| C34 | C35 | 1.398683 |
| C34 | H67 | 1.091895 |
| C35 | C36 | 1.396475 |
| C35 | H68 | 1.091437 |
| C36 | C37 | 1.396861 |
| C36 | H69 | 1.091430 |
| C37 | H70 | 1.088982 |
| C38 | H72 | 1.098461 |
| C38 | H71 | 1.095736 |
| C38 | H73 | 1.095676 |
| C39 | H76 | 1.099027 |
| C39 | H75 | 1.098478 |
| C39 | H74 | 1.096213 |
| C40 | C45 | 1.404007 |
| C40 | C41 | 1.400852 |
| C41 | C42 | 1.397059 |
| C41 | H77 | 1.089650 |
| C42 | C43 | 1.396795 |
| C42 | H78 | 1.091649 |
| C43 | C44 | 1.398383 |
| C43 | H79 | 1.091470 |
| C44 | C45 | 1.395505 |
| C44 | H80 | 1.091721 |
| C45 | H81 | 1.091492 |
| B85 | Br88 | 2.123809 |
| B85 | Br86 | 2.121075 |
| B85 | Br87 | 2.067449 |
Solvation input
| CPCM Dielectric | -0.08420019Eh |
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 |
| Br | 2.2200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -10998.71079788 | Eh |
| Nuclear Repulsion | 10574.34632200 | Eh |
| Electronic Energy | -21573.05711988 | Eh |
| One Electron Energy | -36412.73719770 | Eh |
| Two Electron Energy | 14839.68007782 | Eh |
| Potential Energy | -21928.56021096 | Eh |
| Kinetic Energy | 10929.84941308 | Eh |
| Virial Ratio | 2.00630030 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -56.26445 | 53.56482 | -2.69963 |
| y | 55.00086 | -50.15422 | 4.84664 |
| z | 22.75269 | -22.61167 | 0.14103 |
| μ [Debye] | 14.10590 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -10998.71079788 | Eh |
| CPCM Dielectric | -0.08420019 | Eh |
| Nuclear Repulsion | 10574.346322 | Eh |
| Zero point vibrational energy | 0.67199688 | Eh |
Report data
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