GENERAL INFO
| Title: | /electrochem frq_opt_bPh3_re_-1_2 |
| Browse item: | https://iochem.udg.edu:443/browse/handle/100/4615 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C50H59BClN2P4Re |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | Cl3 | 2.519664 |
| Re1 | P6 | 2.459703 |
| Re1 | P7 | 2.455809 |
| Re1 | P5 | 2.438320 |
| Re1 | P4 | 2.437008 |
| Re1 | N8 | 1.845414 |
| H2 | C15 | 1.098168 |
| P4 | C15 | 1.846925 |
| P4 | C16 | 1.835076 |
| P4 | C14 | 1.830540 |
| P5 | C22 | 1.840207 |
| P5 | C23 | 1.833127 |
| P5 | C24 | 1.829053 |
| P6 | C30 | 1.849077 |
| P6 | C31 | 1.831506 |
| P6 | C32 | 1.828775 |
| P7 | C39 | 1.855471 |
| P7 | C38 | 1.832708 |
| P7 | C40 | 1.817185 |
| N8 | N9 | 1.173401 |
| N9 | B85 | 1.576141 |
| H10 | C15 | 1.095170 |
| H11 | C15 | 1.096816 |
| H12 | C17 | 1.089839 |
| H13 | C18 | 1.092043 |
| C14 | H84 | 1.098268 |
| C14 | H82 | 1.095876 |
| C14 | H83 | 1.095319 |
| C16 | C17 | 1.411050 |
| C16 | C21 | 1.410713 |
| C17 | C18 | 1.395976 |
| C18 | C19 | 1.400420 |
| C19 | C20 | 1.404731 |
| C19 | H46 | 1.090995 |
| C20 | C21 | 1.393118 |
| C20 | H47 | 1.091932 |
| C21 | H48 | 1.091151 |
| C22 | H49 | 1.098518 |
| C22 | H50 | 1.096409 |
| C22 | H51 | 1.094394 |
| C23 | H53 | 1.098521 |
| C23 | H54 | 1.096621 |
| C23 | H52 | 1.096420 |
| C24 | C29 | 1.410099 |
| C24 | C25 | 1.409510 |
| C25 | C26 | 1.395862 |
| C25 | H55 | 1.090579 |
| C26 | C27 | 1.402550 |
| C26 | H56 | 1.092078 |
| C27 | C28 | 1.402949 |
| C27 | H57 | 1.091042 |
| C28 | C29 | 1.392045 |
| C28 | H58 | 1.091446 |
| C29 | H59 | 1.088018 |
| C30 | H60 | 1.098449 |
| C30 | H62 | 1.096702 |
| C30 | H61 | 1.095419 |
| C31 | H63 | 1.098574 |
| C31 | H64 | 1.096489 |
| C31 | H65 | 1.095785 |
| C32 | C33 | 1.421157 |
| C32 | C37 | 1.410283 |
| C33 | C34 | 1.392188 |
| C33 | H66 | 1.090245 |
| C34 | C35 | 1.404314 |
| C34 | H67 | 1.092959 |
| C35 | C36 | 1.407526 |
| C35 | H68 | 1.091028 |
| C36 | C37 | 1.392134 |
| C36 | H69 | 1.092049 |
| C37 | H70 | 1.089380 |
| C38 | H72 | 1.098260 |
| C38 | H73 | 1.097273 |
| C38 | H71 | 1.095835 |
| C39 | H76 | 1.098802 |
| C39 | H75 | 1.097715 |
| C39 | H74 | 1.096049 |
| C40 | C45 | 1.418529 |
| C40 | C41 | 1.412086 |
| C41 | C42 | 1.392150 |
| C41 | H77 | 1.090164 |
| C42 | C43 | 1.407501 |
| C42 | H78 | 1.092354 |
| C43 | C44 | 1.406429 |
| C43 | H79 | 1.090840 |
| C44 | C45 | 1.390095 |
| C44 | H80 | 1.092693 |
| C45 | H81 | 1.088192 |
| B85 | C108 | 1.628509 |
| B85 | C86 | 1.628139 |
| B85 | C97 | 1.626911 |
| C86 | C88 | 1.408326 |
| C86 | C87 | 1.407128 |
| C87 | C89 | 1.399240 |
| C87 | H92 | 1.091247 |
| C88 | C90 | 1.397287 |
| C88 | H93 | 1.091926 |
| C89 | C91 | 1.397364 |
| C89 | H94 | 1.092513 |
| C90 | C91 | 1.399418 |
| C90 | H95 | 1.092481 |
| C91 | H96 | 1.091840 |
| C97 | C99 | 1.409082 |
| C97 | C98 | 1.403713 |
| C98 | C100 | 1.399392 |
| C98 | H103 | 1.089690 |
| C99 | C101 | 1.397215 |
| C99 | H104 | 1.093450 |
| C100 | C102 | 1.396917 |
| C100 | H105 | 1.092593 |
| C101 | C102 | 1.400778 |
| C101 | H106 | 1.092689 |
| C102 | H107 | 1.091845 |
| C108 | C109 | 1.407350 |
| C108 | C110 | 1.407120 |
| C109 | C111 | 1.399195 |
| C109 | H114 | 1.093041 |
| C110 | C112 | 1.398311 |
| C110 | H115 | 1.092456 |
| C111 | C113 | 1.399085 |
| C111 | H116 | 1.092751 |
| C112 | C113 | 1.399011 |
| C112 | H117 | 1.092687 |
| C113 | H118 | 1.091884 |
Solvation input
| CPCM Dielectric | -0.06523980Eh |
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 |
| B | 2.3040 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3980.54057257 | Eh |
| Nuclear Repulsion | 11316.96185364 | Eh |
| Electronic Energy | -15297.50242621 | Eh |
| One Electron Energy | -28084.56669033 | Eh |
| Two Electron Energy | 12787.06426412 | Eh |
| Potential Energy | -7895.49756970 | Eh |
| Kinetic Energy | 3914.95699712 | Eh |
| Virial Ratio | 2.01675206 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.06867 | -54.63702 | 1.43165 |
| y | -185.05893 | 187.04261 | 1.98367 |
| z | 26.70680 | -26.94931 | -0.24251 |
| μ [Debye] | 6.24858 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3980.54057257 | Eh |
| CPCM Dielectric | -0.0652398 | Eh |
| Nuclear Repulsion | 11316.96185364 | Eh |
| Zero point vibrational energy | 0.9306533 | Eh |
| <S^2> | 0.752 | (expected value: 0.75) |
Report data
This HTML file
