GENERAL INFO
| Title: | /NCMe_substitution_/0e- 1-Cl+NCMe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478804 |
| Program: | Orca 5.0 - STABLE |
| Author: | Bandeira, Nuno |
| Formula: | C41H63ClFeN2P3 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 5 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | Cl5 | 2.275561 |
| P2 | C56 | 1.876998 |
| P2 | C15 | 1.834895 |
| P2 | C46 | 1.865627 |
| P3 | C66 | 1.860261 |
| P3 | C76 | 1.866364 |
| P3 | C28 | 1.831884 |
| P4 | C86 | 1.870817 |
| P4 | C41 | 1.829284 |
| P4 | C96 | 1.872419 |
| N6 | C20 | 1.435302 |
| N6 | C33 | 1.435050 |
| N6 | C7 | 1.431993 |
| C7 | C15 | 1.406802 |
| C7 | C8 | 1.397509 |
| C8 | C10 | 1.390280 |
| C8 | H9 | 1.088584 |
| C10 | H11 | 1.090612 |
| C10 | C12 | 1.399738 |
| C12 | C13 | 1.397879 |
| C12 | C16 | 1.501667 |
| C13 | C15 | 1.399454 |
| C13 | H14 | 1.089542 |
| C16 | H19 | 1.100767 |
| C16 | H17 | 1.098119 |
| C16 | H18 | 1.097319 |
| C20 | C28 | 1.406572 |
| C20 | C21 | 1.396752 |
| C21 | H22 | 1.088793 |
| C21 | C23 | 1.390510 |
| C23 | H24 | 1.090566 |
| C23 | C25 | 1.399537 |
| C25 | C26 | 1.399181 |
| C25 | C29 | 1.501554 |
| C26 | H27 | 1.089407 |
| C26 | C28 | 1.399204 |
| C29 | H31 | 1.097238 |
| C29 | H30 | 1.100787 |
| C29 | H32 | 1.098060 |
| C33 | C41 | 1.405703 |
| C33 | C34 | 1.398721 |
| C34 | C36 | 1.389326 |
| C34 | H35 | 1.088401 |
| C36 | C38 | 1.399662 |
| C36 | H37 | 1.090481 |
| C38 | C39 | 1.397519 |
| C38 | C42 | 1.501555 |
| C39 | H40 | 1.086645 |
| C39 | C41 | 1.400691 |
| C42 | H45 | 1.100399 |
| C42 | H43 | 1.097071 |
| C42 | H44 | 1.098514 |
| C46 | C48 | 1.527540 |
| C46 | H47 | 1.100326 |
| C46 | C52 | 1.530420 |
| C48 | H50 | 1.096186 |
| C48 | H49 | 1.099522 |
| C48 | H51 | 1.099688 |
| C52 | H53 | 1.099979 |
| C52 | H55 | 1.098148 |
| C52 | H54 | 1.092526 |
| C56 | C58 | 1.524659 |
| C56 | H57 | 1.097660 |
| C56 | C62 | 1.527659 |
| C58 | H61 | 1.100392 |
| C58 | H59 | 1.099948 |
| C58 | H60 | 1.096722 |
| C62 | H65 | 1.097441 |
| C62 | H63 | 1.099535 |
| C62 | H64 | 1.095665 |
| C66 | C72 | 1.528695 |
| C66 | H67 | 1.099702 |
| C66 | C68 | 1.525251 |
| C68 | H71 | 1.100001 |
| C68 | H70 | 1.096823 |
| C68 | H69 | 1.097913 |
| C72 | H74 | 1.095590 |
| C72 | H75 | 1.098609 |
| C72 | H73 | 1.099738 |
| C76 | C78 | 1.523895 |
| C76 | H77 | 1.097159 |
| C76 | C82 | 1.528091 |
| C78 | H79 | 1.099142 |
| C78 | H80 | 1.098545 |
| C78 | H81 | 1.100260 |
| C82 | H85 | 1.096338 |
| C82 | H84 | 1.097980 |
| C82 | H83 | 1.099452 |
| C86 | C88 | 1.529228 |
| C86 | H87 | 1.100768 |
| C86 | C92 | 1.528802 |
| C88 | H91 | 1.096278 |
| C88 | H89 | 1.099936 |
| C88 | H90 | 1.095345 |
| C92 | H94 | 1.096342 |
| C92 | H95 | 1.099944 |
| C92 | H93 | 1.098538 |
| C96 | C102 | 1.527950 |
| C96 | H97 | 1.098323 |
| C96 | C98 | 1.524171 |
| C98 | H101 | 1.100279 |
| C98 | H99 | 1.096781 |
| C98 | H100 | 1.097459 |
| C102 | H105 | 1.096718 |
| C102 | H103 | 1.099463 |
| C102 | H104 | 1.096985 |
| C106 | C108 | 1.450768 |
| C106 | N107 | 1.158643 |
| C108 | H110 | 1.097547 |
| C108 | H111 | 1.097469 |
| C108 | H109 | 1.098073 |
Solvation input
| CPCM Dielectric | -0.08104757Eh |
Parameters: |
|
| Epsilon | 36.6000 |
| Refrac | 1.3440 |
| 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 | -4456.35144525 | Eh |
| Nuclear Repulsion | 9411.66945958 | Eh |
| Electronic Energy | -13868.02090482 | Eh |
| One Electron Energy | -24850.09164706 | Eh |
| Two Electron Energy | 10982.07074223 | Eh |
| Potential Energy | -8992.94104740 | Eh |
| Kinetic Energy | 4536.58960215 | Eh |
| Virial Ratio | 1.98231311 | |
| DLPNO-CCSD(T) CCSD Energy | -4464.94835827 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -4465.32988105 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.95389 | -3.15490 | 0.79899 |
| y | 4.15275 | -2.04522 | 2.10753 |
| z | -4.13487 | 0.92397 | -3.21090 |
| μ [Debye] | 9.97148 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -4456.35144525 | Eh |
| Final Single Point Energy | -4465.32988105 | Eh |
| CPCM Dielectric | -0.08104757 | Eh |
| Nuclear Repulsion | 9411.66945958 | Eh |
| <S^2> | 7.41 | (expected value: 6) |
| DLPNO-CCSD(T) CCSD Energy | -4464.94835827 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -4465.32988105 |
Report data
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