GENERAL INFO
| Title: | /NCMe_substitution_/2e- 1-NCMe+Cl- |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478813 |
| Program: | Orca 6.0.x - STABLE |
| Author: | Bandeira, Nuno |
| Formula: | C41H63ClFeN2P3 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | P2 | 2.387346 |
| Fe1 | P3 | 2.367608 |
| Fe1 | N106 | 1.983677 |
| Fe1 | P4 | 2.388688 |
| P2 | C55 | 1.882344 |
| P2 | C45 | 1.875266 |
| P2 | C14 | 1.843163 |
| P3 | C75 | 1.891842 |
| P3 | C65 | 1.875741 |
| P3 | C27 | 1.800118 |
| P4 | C85 | 1.888728 |
| P4 | C40 | 1.843308 |
| P4 | C95 | 1.884079 |
| N5 | C19 | 1.427630 |
| N5 | C32 | 1.421751 |
| N5 | C6 | 1.415906 |
| C6 | C14 | 1.410544 |
| C6 | C7 | 1.399578 |
| C7 | C9 | 1.397276 |
| C7 | H8 | 1.088854 |
| C9 | H10 | 1.091326 |
| C9 | C11 | 1.393843 |
| C11 | C12 | 1.405839 |
| C11 | C15 | 1.503350 |
| C12 | C14 | 1.398216 |
| C12 | H13 | 1.089547 |
| C15 | H18 | 1.100006 |
| C15 | H16 | 1.097673 |
| C15 | H17 | 1.100696 |
| C19 | C27 | 1.439644 |
| C19 | C20 | 1.384686 |
| C20 | H21 | 1.091352 |
| C20 | C22 | 1.412938 |
| C22 | H23 | 1.090736 |
| C22 | C24 | 1.426209 |
| C24 | C25 | 1.382655 |
| C24 | C28 | 1.504388 |
| C25 | H26 | 1.091849 |
| C25 | C27 | 1.439827 |
| C28 | H29 | 1.102635 |
| C28 | H30 | 1.098769 |
| C28 | H31 | 1.102406 |
| C32 | C40 | 1.406175 |
| C32 | C33 | 1.400641 |
| C33 | C35 | 1.389300 |
| C33 | H34 | 1.089465 |
| C35 | C37 | 1.400619 |
| C35 | H36 | 1.091406 |
| C37 | C38 | 1.397732 |
| C37 | C41 | 1.503463 |
| C38 | H39 | 1.086456 |
| C38 | C40 | 1.402585 |
| C41 | H43 | 1.099542 |
| C41 | H44 | 1.100505 |
| C41 | H42 | 1.097563 |
| C45 | C51 | 1.529197 |
| C45 | H46 | 1.100221 |
| C45 | C47 | 1.525590 |
| C47 | H49 | 1.096277 |
| C47 | H48 | 1.099153 |
| C47 | H50 | 1.100769 |
| C51 | H54 | 1.098359 |
| C51 | H52 | 1.100905 |
| C51 | H53 | 1.093809 |
| C55 | C57 | 1.523897 |
| C55 | H56 | 1.098195 |
| C55 | C61 | 1.529096 |
| C57 | H60 | 1.101593 |
| C57 | H58 | 1.100900 |
| C57 | H59 | 1.096600 |
| C61 | H62 | 1.100506 |
| C61 | H63 | 1.095950 |
| C61 | H64 | 1.098158 |
| C65 | C71 | 1.527754 |
| C65 | C67 | 1.524097 |
| C65 | H66 | 1.100461 |
| C67 | H69 | 1.097037 |
| C67 | H70 | 1.101939 |
| C67 | H68 | 1.098808 |
| C71 | H73 | 1.095762 |
| C71 | H74 | 1.099704 |
| C71 | H72 | 1.101416 |
| C75 | C77 | 1.522515 |
| C75 | C81 | 1.526892 |
| C75 | H76 | 1.097786 |
| C77 | H78 | 1.100221 |
| C77 | H79 | 1.099577 |
| C77 | H80 | 1.102114 |
| C81 | H84 | 1.097655 |
| C81 | H83 | 1.099750 |
| C81 | H82 | 1.100962 |
| C85 | C87 | 1.529841 |
| C85 | H86 | 1.100452 |
| C85 | C91 | 1.528844 |
| C87 | H89 | 1.095200 |
| C87 | H90 | 1.096489 |
| C87 | H88 | 1.101022 |
| C91 | H93 | 1.095768 |
| C91 | H92 | 1.099327 |
| C91 | H94 | 1.100949 |
| C95 | C101 | 1.528173 |
| C95 | H96 | 1.098545 |
| C95 | C97 | 1.524233 |
| C97 | H100 | 1.101391 |
| C97 | H98 | 1.097062 |
| C97 | H99 | 1.097290 |
| C101 | H104 | 1.096891 |
| C101 | H102 | 1.100397 |
| C101 | H103 | 1.096688 |
| C105 | N106 | 1.160699 |
| C105 | C107 | 1.445278 |
| C107 | H110 | 1.098347 |
| C107 | H109 | 1.106251 |
| C107 | H108 | 1.098221 |
Solvation input
| CPCM Dielectric | -0.12240517499641Eh |
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 | -4456.34947219861624 | Eh |
| Nuclear Repulsion | 9391.42622993005352 | Eh |
| Electronic Energy | -13847.65376746626862 | Eh |
| One Electron Energy | -24899.30889339747227 | Eh |
| Two Electron Energy | 11051.65512593120366 | Eh |
| Potential Energy | -8992.97464521921938 | Eh |
| Kinetic Energy | 4536.62517302060223 | Eh |
| Virial Ratio | 1.98230497390453 | |
| DLPNO-CCSD(T) CCSD Energy | -4465.05902037 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -4465.46160996 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.765894282 | -5.272757475 | 9.493136807 |
| y | 6.089237220 | -4.133942144 | 1.955295077 |
| z | -6.278046342 | 2.638317739 | -3.639728603 |
| μ [Debye] | 26.315951653 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -4456.3494722 | Eh |
| Final Single Point Energy | -4465.46160996 | Eh |
| CPCM Dielectric | -0.12240517 | Eh |
| Nuclear Repulsion | 9391.42622993 | Eh |
| <S^2> | 4.142 | (expected value: 2) |
| DLPNO-CCSD(T) CCSD Energy | -4465.05902037 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -4465.46160996 |
Report data
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