GENERAL INFO
| Title: | /NCMe_substitution_/1e- 1-NCMe+Cl- |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478809 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Bandeira, Nuno |
| Formula: | C41H63ClFeN2P3 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | P3 | 2.350630 |
| Fe1 | P2 | 2.401143 |
| Fe1 | N106 | 1.993215 |
| Fe1 | P4 | 2.395132 |
| P2 | C55 | 1.885862 |
| P2 | C45 | 1.873571 |
| P2 | C14 | 1.845216 |
| P3 | C75 | 1.876548 |
| P3 | C65 | 1.866732 |
| P3 | C27 | 1.843090 |
| P4 | C85 | 1.884872 |
| P4 | C40 | 1.843086 |
| P4 | C95 | 1.880281 |
| N5 | C19 | 1.425551 |
| N5 | C6 | 1.423458 |
| N5 | C32 | 1.425317 |
| C6 | C14 | 1.407906 |
| C6 | C7 | 1.399008 |
| C7 | C9 | 1.390328 |
| C7 | H8 | 1.088919 |
| C9 | H10 | 1.090895 |
| C9 | C11 | 1.399251 |
| C11 | C12 | 1.398641 |
| C11 | C15 | 1.502608 |
| C12 | C14 | 1.400114 |
| C12 | H13 | 1.089192 |
| C15 | H18 | 1.100928 |
| C15 | H16 | 1.098427 |
| C15 | H17 | 1.097572 |
| C19 | C27 | 1.409929 |
| C19 | C20 | 1.397136 |
| C20 | H21 | 1.089277 |
| C20 | C22 | 1.391788 |
| C22 | H23 | 1.090836 |
| C22 | C24 | 1.398469 |
| C24 | C25 | 1.400547 |
| C24 | C28 | 1.502486 |
| C25 | H26 | 1.089703 |
| C25 | C27 | 1.399059 |
| C28 | H29 | 1.097817 |
| C28 | H30 | 1.098036 |
| C28 | H31 | 1.101050 |
| C32 | C40 | 1.407457 |
| C32 | C33 | 1.399423 |
| C33 | C35 | 1.389950 |
| C33 | H34 | 1.088979 |
| C35 | C37 | 1.399253 |
| C35 | H36 | 1.090804 |
| C37 | C38 | 1.398546 |
| C37 | C41 | 1.502406 |
| C38 | H39 | 1.086516 |
| C38 | C40 | 1.400759 |
| C41 | H43 | 1.098401 |
| C41 | H44 | 1.100819 |
| C41 | H42 | 1.097386 |
| C45 | C51 | 1.529529 |
| C45 | H46 | 1.099943 |
| C45 | C47 | 1.526104 |
| C47 | H49 | 1.096330 |
| C47 | H48 | 1.098835 |
| C47 | H50 | 1.100362 |
| C51 | H53 | 1.093593 |
| C51 | H54 | 1.097842 |
| C51 | H52 | 1.100558 |
| C55 | C57 | 1.524728 |
| C55 | H56 | 1.098119 |
| C55 | C61 | 1.529684 |
| C57 | H60 | 1.101115 |
| C57 | H58 | 1.100424 |
| C57 | H59 | 1.096847 |
| C61 | H62 | 1.100183 |
| C61 | H64 | 1.097738 |
| C61 | H63 | 1.096170 |
| C65 | C71 | 1.529030 |
| C65 | C67 | 1.524063 |
| C65 | H66 | 1.099654 |
| C67 | H70 | 1.100733 |
| C67 | H68 | 1.098163 |
| C67 | H69 | 1.096816 |
| C71 | H73 | 1.095803 |
| C71 | H74 | 1.099731 |
| C71 | H72 | 1.100247 |
| C75 | C77 | 1.523359 |
| C75 | C81 | 1.527397 |
| C75 | H76 | 1.097324 |
| C77 | H78 | 1.099520 |
| C77 | H79 | 1.098652 |
| C77 | H80 | 1.100881 |
| C81 | H84 | 1.096818 |
| C81 | H83 | 1.097751 |
| C81 | H82 | 1.100045 |
| C85 | C91 | 1.528733 |
| C85 | C87 | 1.529488 |
| C85 | H86 | 1.100184 |
| C87 | H89 | 1.095362 |
| C87 | H88 | 1.100622 |
| C87 | H90 | 1.096295 |
| C91 | H92 | 1.099019 |
| C91 | H94 | 1.100554 |
| C91 | H93 | 1.096141 |
| C95 | C101 | 1.528205 |
| C95 | H96 | 1.098904 |
| C95 | C97 | 1.524218 |
| C97 | H99 | 1.097499 |
| C97 | H100 | 1.101096 |
| C97 | H98 | 1.096989 |
| C101 | H104 | 1.096661 |
| C101 | H102 | 1.100035 |
| C101 | H103 | 1.096821 |
| C105 | N106 | 1.159016 |
| C105 | C107 | 1.443845 |
| C107 | H109 | 1.107355 |
| C107 | H108 | 1.097961 |
| C107 | H110 | 1.098068 |
Solvation input
| CPCM Dielectric | -0.07431567846292Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Fe | 2.4000 |
| P | 2.1600 |
| N | 1.8600 |
| C | 2.0400 |
| H | 1.3200 |
| Cl | 2.1000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4456.33882696966066 | Eh |
| Nuclear Repulsion | 9393.68125374581905 | Eh |
| Electronic Energy | -13849.94632745339186 | Eh |
| One Electron Energy | -24859.89019764344266 | Eh |
| Two Electron Energy | 11009.94387019005080 | Eh |
| Potential Energy | -8992.96600262211359 | Eh |
| Kinetic Energy | 4536.62717565245202 | Eh |
| Virial Ratio | 1.98230219377213 | |
| DLPNO-CCSD(T) CCSD Energy | -4465.03794841 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -4465.43382296 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.554036861 | -9.197954615 | 5.356082246 |
| y | 5.703766595 | -2.621764330 | 3.082002265 |
| z | -6.712508679 | 0.132401413 | -6.580107266 |
| μ [Debye] | 22.944449790 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -4456.33882697 | Eh |
| Final Single Point Energy | -4465.43382296 | Eh |
| CPCM Dielectric | -0.07431568 | Eh |
| Nuclear Repulsion | 9393.68125375 | Eh |
| <S^2> | 5.19 | (expected value: 3.75) |
| DLPNO-CCSD(T) CCSD Energy | -4465.03794841 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -4465.43382296 |
Report data
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