GENERAL INFO
| Title: | /NCMe_substitution_/1e- 1-Cl+NCMe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478808 |
| 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 | P4 | 2.389299 |
| Fe1 | Cl5 | 2.384539 |
| Fe1 | P2 | 2.386339 |
| Fe1 | P3 | 2.346936 |
| P2 | C56 | 1.892804 |
| P2 | C15 | 1.846159 |
| P2 | C46 | 1.876017 |
| P3 | C76 | 1.881027 |
| P3 | C66 | 1.869355 |
| P3 | C28 | 1.844294 |
| P4 | C86 | 1.884289 |
| P4 | C41 | 1.846883 |
| P4 | C96 | 1.885251 |
| N6 | C20 | 1.425756 |
| N6 | C33 | 1.426019 |
| N6 | C7 | 1.423111 |
| C7 | C15 | 1.407505 |
| C7 | C8 | 1.398418 |
| C8 | C10 | 1.390721 |
| C8 | H9 | 1.089136 |
| C10 | H11 | 1.090966 |
| C10 | C12 | 1.399537 |
| C12 | C13 | 1.399037 |
| C12 | C16 | 1.502834 |
| C13 | C15 | 1.399955 |
| C13 | H14 | 1.089634 |
| C16 | H19 | 1.100974 |
| C16 | H17 | 1.098476 |
| C16 | H18 | 1.097652 |
| C20 | C28 | 1.410034 |
| C20 | C21 | 1.397702 |
| C21 | H22 | 1.089218 |
| C21 | C23 | 1.391576 |
| C23 | H24 | 1.090927 |
| C23 | C25 | 1.398768 |
| C25 | C26 | 1.400345 |
| C25 | C29 | 1.502742 |
| C26 | H27 | 1.089691 |
| C26 | C28 | 1.399548 |
| C29 | H31 | 1.097726 |
| C29 | H30 | 1.101110 |
| C29 | H32 | 1.098178 |
| C33 | C41 | 1.408913 |
| C33 | C34 | 1.399465 |
| C34 | C36 | 1.390304 |
| C34 | H35 | 1.089097 |
| C36 | C38 | 1.398692 |
| C36 | H37 | 1.090824 |
| C38 | C39 | 1.398899 |
| C38 | C42 | 1.502657 |
| C39 | H40 | 1.086179 |
| C39 | C41 | 1.400871 |
| C42 | H45 | 1.100907 |
| C42 | H43 | 1.097473 |
| C42 | H44 | 1.098421 |
| C46 | C48 | 1.526834 |
| C46 | H47 | 1.100945 |
| C46 | C52 | 1.531270 |
| C48 | H50 | 1.096137 |
| C48 | H49 | 1.098508 |
| C48 | H51 | 1.100637 |
| C52 | H53 | 1.100977 |
| C52 | H54 | 1.092826 |
| C52 | H55 | 1.099117 |
| C56 | C58 | 1.524686 |
| C56 | H57 | 1.098190 |
| C56 | C62 | 1.527450 |
| C58 | H61 | 1.101365 |
| C58 | H59 | 1.100493 |
| C58 | H60 | 1.096673 |
| C62 | H64 | 1.095408 |
| C62 | H65 | 1.098184 |
| C62 | H63 | 1.100402 |
| C66 | H67 | 1.099805 |
| C66 | C68 | 1.524190 |
| C66 | C72 | 1.528777 |
| C68 | H71 | 1.101033 |
| C68 | H70 | 1.097189 |
| C68 | H69 | 1.098135 |
| C72 | H74 | 1.096235 |
| C72 | H75 | 1.099367 |
| C72 | H73 | 1.100758 |
| C76 | C82 | 1.526124 |
| C76 | H77 | 1.097726 |
| C76 | C78 | 1.523827 |
| C78 | H80 | 1.098879 |
| C78 | H81 | 1.101084 |
| C78 | H79 | 1.099355 |
| C82 | H85 | 1.097024 |
| C82 | H84 | 1.097408 |
| C82 | H83 | 1.100500 |
| C86 | C92 | 1.529266 |
| C86 | H87 | 1.100718 |
| C86 | C88 | 1.530166 |
| C88 | H91 | 1.096543 |
| C88 | H89 | 1.100908 |
| C88 | H90 | 1.095312 |
| C92 | H95 | 1.100975 |
| C92 | H93 | 1.099099 |
| C92 | H94 | 1.097210 |
| C96 | C102 | 1.527835 |
| C96 | H97 | 1.097894 |
| C96 | C98 | 1.524484 |
| C98 | H101 | 1.101324 |
| C98 | H100 | 1.097493 |
| C98 | H99 | 1.096980 |
| C102 | H105 | 1.096968 |
| C102 | H103 | 1.100397 |
| C102 | H104 | 1.096681 |
| C106 | N107 | 1.158887 |
| C106 | C108 | 1.450201 |
| C108 | H109 | 1.100890 |
| C108 | H110 | 1.097605 |
| C108 | H111 | 1.097557 |
Solvation input
| CPCM Dielectric | -0.04273709489699Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Fe | 2.4000 |
| P | 2.1600 |
| Cl | 2.1000 |
| N | 1.8600 |
| C | 2.0400 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4456.33950670902868 | Eh |
| Nuclear Repulsion | 9430.32904053450147 | Eh |
| Electronic Energy | -13886.62621892476636 | Eh |
| One Electron Energy | -24936.94669958690793 | Eh |
| Two Electron Energy | 11050.32048066214156 | Eh |
| Potential Energy | -8992.92071285786551 | Eh |
| Kinetic Energy | 4536.58120614883683 | Eh |
| Virial Ratio | 1.98231229734606 | |
| DLPNO-CCSD(T) CCSD Energy | -4465.04078643 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -4465.43738591 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.946866508 | -4.488892115 | 0.457974393 |
| y | 3.275026676 | -1.273556123 | 2.001470553 |
| z | -4.575209743 | -0.097782884 | -4.672992627 |
| μ [Debye] | 12.973752570 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -4456.33950671 | Eh |
| Final Single Point Energy | -4465.43738591 | Eh |
| CPCM Dielectric | -0.04273709 | Eh |
| Nuclear Repulsion | 9430.32904053 | Eh |
| <S^2> | 5.197 | (expected value: 3.75) |
| DLPNO-CCSD(T) CCSD Energy | -4465.04078643 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -4465.43738591 |
Report data
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