GENERAL INFO
| Title: | /adducts frq_optTS_bph3_mo_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4640 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C50H59BClMoN2P4 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mo1 | Cl3 | 2.619078 |
| Mo1 | P6 | 2.497980 |
| Mo1 | P5 | 2.487309 |
| Mo1 | P7 | 2.474199 |
| Mo1 | P4 | 2.466836 |
| Mo1 | N8 | 1.843916 |
| H2 | C15 | 1.098657 |
| P4 | C15 | 1.852301 |
| P4 | C16 | 1.846288 |
| P4 | C14 | 1.837788 |
| P5 | C24 | 1.849489 |
| P5 | C22 | 1.847922 |
| P5 | C23 | 1.842818 |
| P6 | C30 | 1.851088 |
| P6 | C32 | 1.850797 |
| P6 | C31 | 1.837053 |
| P7 | C39 | 1.860083 |
| P7 | C40 | 1.849480 |
| P7 | C38 | 1.845531 |
| N8 | N9 | 1.202339 |
| N9 | B85 | 1.571625 |
| H10 | C15 | 1.096553 |
| H11 | C15 | 1.097000 |
| H12 | C17 | 1.089684 |
| H13 | C18 | 1.091788 |
| C14 | H84 | 1.099119 |
| C14 | H82 | 1.094526 |
| C14 | H83 | 1.093615 |
| C16 | C21 | 1.405675 |
| C16 | C17 | 1.402579 |
| C17 | C18 | 1.398612 |
| C18 | C19 | 1.397106 |
| C19 | C20 | 1.400060 |
| C19 | H46 | 1.091324 |
| C20 | C21 | 1.394930 |
| C20 | H47 | 1.091787 |
| C21 | H48 | 1.092874 |
| C22 | H49 | 1.099091 |
| C22 | H50 | 1.096488 |
| C22 | H51 | 1.093989 |
| C23 | H53 | 1.099140 |
| C23 | H52 | 1.096397 |
| C23 | H54 | 1.095743 |
| C24 | C29 | 1.405066 |
| C24 | C25 | 1.402841 |
| C25 | C26 | 1.399299 |
| C25 | H55 | 1.090790 |
| C26 | C27 | 1.397436 |
| C26 | H56 | 1.091910 |
| C27 | C28 | 1.398779 |
| C27 | H57 | 1.091432 |
| C28 | C29 | 1.394815 |
| C28 | H58 | 1.091870 |
| C29 | H59 | 1.088948 |
| C30 | H60 | 1.098893 |
| C30 | H62 | 1.097102 |
| C30 | H61 | 1.095427 |
| C31 | H63 | 1.098517 |
| C31 | H64 | 1.096588 |
| C31 | H65 | 1.094791 |
| C32 | C33 | 1.404622 |
| C32 | C37 | 1.401166 |
| C33 | C34 | 1.395698 |
| C33 | H66 | 1.092968 |
| C34 | C35 | 1.398819 |
| C34 | H67 | 1.092031 |
| C35 | C36 | 1.396507 |
| C35 | H68 | 1.091526 |
| C36 | C37 | 1.397070 |
| C36 | H69 | 1.091579 |
| C37 | H70 | 1.088929 |
| C38 | H72 | 1.098562 |
| C38 | H71 | 1.096616 |
| C38 | H73 | 1.094736 |
| C39 | H76 | 1.099312 |
| C39 | H74 | 1.097153 |
| C39 | H75 | 1.096161 |
| C40 | C45 | 1.403336 |
| C40 | C41 | 1.401306 |
| C41 | C42 | 1.397145 |
| C41 | H77 | 1.090258 |
| C42 | C43 | 1.397424 |
| C42 | H78 | 1.091825 |
| C43 | C44 | 1.398081 |
| C43 | H79 | 1.091551 |
| C44 | C45 | 1.396014 |
| C44 | H80 | 1.091972 |
| C45 | H81 | 1.090939 |
| B85 | C86 | 1.635516 |
| B85 | C97 | 1.633534 |
| B85 | C108 | 1.631722 |
| C86 | C87 | 1.409668 |
| C86 | C88 | 1.408200 |
| C87 | C89 | 1.397866 |
| C87 | H92 | 1.092331 |
| C88 | C90 | 1.398789 |
| C88 | H93 | 1.090787 |
| C89 | C91 | 1.399069 |
| C89 | H94 | 1.092814 |
| C90 | C91 | 1.397539 |
| C90 | H95 | 1.092506 |
| C91 | H96 | 1.091860 |
| C97 | C99 | 1.408424 |
| C97 | C98 | 1.405984 |
| C98 | C100 | 1.400854 |
| C98 | H103 | 1.093082 |
| C99 | C101 | 1.397586 |
| C99 | H104 | 1.094322 |
| C100 | C102 | 1.397835 |
| C100 | H105 | 1.093165 |
| C101 | C102 | 1.401070 |
| C101 | H106 | 1.093006 |
| C102 | H107 | 1.092098 |
| C108 | C109 | 1.409168 |
| C108 | C110 | 1.407728 |
| C109 | C111 | 1.399880 |
| C109 | H114 | 1.092621 |
| C110 | C112 | 1.397979 |
| C110 | H115 | 1.092101 |
| C111 | C113 | 1.398573 |
| C111 | H116 | 1.093033 |
| C112 | C113 | 1.399038 |
| C112 | H117 | 1.092949 |
| C113 | H118 | 1.091982 |
Solvation input
| CPCM Dielectric | -0.07370140Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3970.45131282 | Eh |
| Nuclear Repulsion | 11230.16822773 | Eh |
| Electronic Energy | -15200.61954056 | Eh |
| One Electron Energy | -27898.28400322 | Eh |
| Two Electron Energy | 12697.66446266 | Eh |
| Potential Energy | -7882.09961553 | Eh |
| Kinetic Energy | 3911.64830271 | Eh |
| Virial Ratio | 2.01503280 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.03493 | -30.44923 | -1.41430 |
| y | -89.82857 | 91.65072 | 1.82216 |
| z | 13.90541 | -13.70281 | 0.20259 |
| μ [Debye] | 5.88553 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3970.45131282 | Eh |
| CPCM Dielectric | -0.0737014 | Eh |
| Nuclear Repulsion | 11230.16822773 | Eh |
| Zero point vibrational energy | 0.93407754 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mo1 | Cl3 | 2.619078 |
| Mo1 | P6 | 2.497980 |
| Mo1 | P5 | 2.487309 |
| Mo1 | P7 | 2.474199 |
| Mo1 | P4 | 2.466836 |
| Mo1 | N8 | 1.843916 |
| H2 | C15 | 1.098657 |
| P4 | C15 | 1.852301 |
| P4 | C16 | 1.846288 |
| P4 | C14 | 1.837788 |
| P5 | C24 | 1.849489 |
| P5 | C22 | 1.847922 |
| P5 | C23 | 1.842818 |
| P6 | C30 | 1.851088 |
| P6 | C32 | 1.850797 |
| P6 | C31 | 1.837053 |
| P7 | C39 | 1.860083 |
| P7 | C40 | 1.849480 |
| P7 | C38 | 1.845531 |
| N8 | N9 | 1.202339 |
| N9 | B85 | 1.571625 |
| H10 | C15 | 1.096553 |
| H11 | C15 | 1.097000 |
| H12 | C17 | 1.089684 |
| H13 | C18 | 1.091788 |
| C14 | H84 | 1.099119 |
| C14 | H82 | 1.094526 |
| C14 | H83 | 1.093615 |
| C16 | C21 | 1.405675 |
| C16 | C17 | 1.402579 |
| C17 | C18 | 1.398612 |
| C18 | C19 | 1.397106 |
| C19 | C20 | 1.400060 |
| C19 | H46 | 1.091324 |
| C20 | C21 | 1.394930 |
| C20 | H47 | 1.091787 |
| C21 | H48 | 1.092874 |
| C22 | H49 | 1.099091 |
| C22 | H50 | 1.096488 |
| C22 | H51 | 1.093989 |
| C23 | H53 | 1.099140 |
| C23 | H52 | 1.096397 |
| C23 | H54 | 1.095743 |
| C24 | C29 | 1.405066 |
| C24 | C25 | 1.402841 |
| C25 | C26 | 1.399299 |
| C25 | H55 | 1.090790 |
| C26 | C27 | 1.397436 |
| C26 | H56 | 1.091910 |
| C27 | C28 | 1.398779 |
| C27 | H57 | 1.091432 |
| C28 | C29 | 1.394815 |
| C28 | H58 | 1.091870 |
| C29 | H59 | 1.088948 |
| C30 | H60 | 1.098893 |
| C30 | H62 | 1.097102 |
| C30 | H61 | 1.095427 |
| C31 | H63 | 1.098517 |
| C31 | H64 | 1.096588 |
| C31 | H65 | 1.094791 |
| C32 | C33 | 1.404622 |
| C32 | C37 | 1.401166 |
| C33 | C34 | 1.395698 |
| C33 | H66 | 1.092968 |
| C34 | C35 | 1.398819 |
| C34 | H67 | 1.092031 |
| C35 | C36 | 1.396507 |
| C35 | H68 | 1.091526 |
| C36 | C37 | 1.397070 |
| C36 | H69 | 1.091579 |
| C37 | H70 | 1.088929 |
| C38 | H72 | 1.098562 |
| C38 | H71 | 1.096616 |
| C38 | H73 | 1.094736 |
| C39 | H76 | 1.099312 |
| C39 | H74 | 1.097153 |
| C39 | H75 | 1.096161 |
| C40 | C45 | 1.403336 |
| C40 | C41 | 1.401306 |
| C41 | C42 | 1.397145 |
| C41 | H77 | 1.090258 |
| C42 | C43 | 1.397424 |
| C42 | H78 | 1.091825 |
| C43 | C44 | 1.398081 |
| C43 | H79 | 1.091551 |
| C44 | C45 | 1.396014 |
| C44 | H80 | 1.091972 |
| C45 | H81 | 1.090939 |
| B85 | C86 | 1.635516 |
| B85 | C97 | 1.633534 |
| B85 | C108 | 1.631722 |
| C86 | C87 | 1.409668 |
| C86 | C88 | 1.408200 |
| C87 | C89 | 1.397866 |
| C87 | H92 | 1.092331 |
| C88 | C90 | 1.398789 |
| C88 | H93 | 1.090787 |
| C89 | C91 | 1.399069 |
| C89 | H94 | 1.092814 |
| C90 | C91 | 1.397539 |
| C90 | H95 | 1.092506 |
| C91 | H96 | 1.091860 |
| C97 | C99 | 1.408424 |
| C97 | C98 | 1.405984 |
| C98 | C100 | 1.400854 |
| C98 | H103 | 1.093082 |
| C99 | C101 | 1.397586 |
| C99 | H104 | 1.094322 |
| C100 | C102 | 1.397835 |
| C100 | H105 | 1.093165 |
| C101 | C102 | 1.401070 |
| C101 | H106 | 1.093006 |
| C102 | H107 | 1.092098 |
| C108 | C109 | 1.409168 |
| C108 | C110 | 1.407728 |
| C109 | C111 | 1.399880 |
| C109 | H114 | 1.092621 |
| C110 | C112 | 1.397979 |
| C110 | H115 | 1.092101 |
| C111 | C113 | 1.398573 |
| C111 | H116 | 1.093033 |
| C112 | C113 | 1.399038 |
| C112 | H117 | 1.092949 |
| C113 | H118 | 1.091982 |
Solvation input
| CPCM Dielectric | -0.07370131Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3970.45131305 | Eh |
| Nuclear Repulsion | 11230.16822773 | Eh |
| Electronic Energy | -15200.61954078 | Eh |
| One Electron Energy | -27898.28391690 | Eh |
| Two Electron Energy | 12697.66437612 | Eh |
| Potential Energy | -7882.09959847 | Eh |
| Kinetic Energy | 3911.64828543 | Eh |
| Virial Ratio | 2.01503280 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.03493 | -30.44923 | -1.41430 |
| y | -89.82857 | 91.65072 | 1.82215 |
| z | 13.90541 | -13.70280 | 0.20260 |
| μ [Debye] | 5.88553 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3970.45131305 | Eh |
| CPCM Dielectric | -0.07370131 | Eh |
| Nuclear Repulsion | 11230.16822773 | Eh |
| Zero point vibrational energy | 0.93407732 | Eh |
Report data
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