Title: | /benchmarking/DLPNO-CCSDT-cc-pVTZ NiCODdppf |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29603 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Nelson, David |
Formula: | C42H40FeNiP2 |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Ni1 | P3 | 2.207717 |
Ni1 | P4 | 2.206505 |
Ni1 | C69 | 2.180698 |
Ni1 | C79 | 2.177846 |
Ni1 | C67 | 2.157477 |
Ni1 | C77 | 2.155728 |
Fe2 | C33 | 2.076106 |
Fe2 | C41 | 2.076012 |
Fe2 | C31 | 2.074693 |
Fe2 | C39 | 2.073914 |
Fe2 | C43 | 2.059816 |
Fe2 | C35 | 2.059089 |
Fe2 | C5 | 2.050452 |
Fe2 | C29 | 2.049835 |
Fe2 | C6 | 2.049661 |
Fe2 | C37 | 2.049349 |
P3 | C45 | 1.860279 |
P3 | C56 | 1.851863 |
P3 | C5 | 1.841129 |
P4 | C18 | 1.859820 |
P4 | C7 | 1.851110 |
P4 | C6 | 1.839995 |
C5 | C43 | 1.438337 |
C5 | C37 | 1.437871 |
C6 | C35 | 1.438275 |
C6 | C29 | 1.437752 |
C7 | C8 | 1.405081 |
C7 | C16 | 1.403422 |
C8 | C10 | 1.395414 |
C8 | H9 | 1.086040 |
C10 | C12 | 1.396692 |
C10 | H11 | 1.087089 |
C12 | C14 | 1.396859 |
C12 | H13 | 1.086636 |
C14 | C16 | 1.395770 |
C14 | H15 | 1.087105 |
C16 | H17 | 1.086261 |
C18 | C19 | 1.404341 |
C18 | C27 | 1.401424 |
C19 | C21 | 1.395847 |
C19 | H20 | 1.086199 |
C21 | C23 | 1.397865 |
C21 | H22 | 1.087013 |
C23 | C25 | 1.396082 |
C23 | H24 | 1.086812 |
C25 | C27 | 1.396555 |
C25 | H26 | 1.086893 |
C27 | H28 | 1.086137 |
C29 | C31 | 1.424296 |
C29 | H30 | 1.078684 |
C31 | C33 | 1.426025 |
C31 | H32 | 1.082123 |
C33 | C35 | 1.424905 |
C33 | H34 | 1.082361 |
C35 | H36 | 1.080080 |
C37 | C39 | 1.424429 |
C37 | H38 | 1.078731 |
C39 | C41 | 1.425942 |
C39 | H40 | 1.082136 |
C41 | C43 | 1.424832 |
C41 | H42 | 1.082354 |
C43 | H44 | 1.080076 |
C45 | C46 | 1.404345 |
C45 | C54 | 1.401442 |
C46 | C48 | 1.395845 |
C46 | H47 | 1.086139 |
C48 | C50 | 1.397845 |
C48 | H49 | 1.087013 |
C50 | C52 | 1.396053 |
C50 | H51 | 1.086810 |
C52 | C54 | 1.396523 |
C52 | H53 | 1.086893 |
C54 | H55 | 1.085991 |
C56 | C57 | 1.405208 |
C56 | C65 | 1.403330 |
C57 | C59 | 1.395376 |
C57 | H58 | 1.086202 |
C59 | C61 | 1.396744 |
C59 | H60 | 1.087085 |
C61 | C63 | 1.396712 |
C61 | H62 | 1.086638 |
C63 | C65 | 1.395913 |
C63 | H64 | 1.087115 |
C65 | H66 | 1.086150 |
C67 | C84 | 1.515279 |
C67 | C69 | 1.385896 |
C67 | H68 | 1.090342 |
C69 | C71 | 1.522951 |
C69 | H70 | 1.085561 |
C71 | C74 | 1.550680 |
C71 | H73 | 1.097068 |
C71 | H72 | 1.095887 |
C74 | C77 | 1.515170 |
C74 | H76 | 1.102957 |
C74 | H75 | 1.092048 |
C77 | C79 | 1.386316 |
C77 | H78 | 1.090359 |
C79 | C81 | 1.523377 |
C79 | H80 | 1.085831 |
C81 | C84 | 1.551345 |
C81 | H83 | 1.096933 |
C81 | H82 | 1.095953 |
C84 | H86 | 1.102887 |
C84 | H85 | 1.091904 |
CPCM Dielectric | -0.01642611Eh |
Parameters: |
|
Epsilon | 2.2706 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Ni | 1.8400 |
Fe | 1.9400 |
P | 2.1200 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -5064.75703004 | Eh |
Nuclear Repulsion | 8362.01870309 | Eh |
Electronic Energy | -13426.77573314 | Eh |
One Electron Energy | -23660.24688262 | Eh |
Two Electron Energy | 10233.47114948 | Eh |
Potential Energy | -10127.48917912 | Eh |
Kinetic Energy | 5062.73214908 | Eh |
Virial Ratio | 2.00039996 | |
DLPNO-CCSD(T) CCSD Energy | -5073.58168616 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -5074.0263527 | |
T1 diagnostic | 0.019972632 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -18.15223 | 19.14958 | 0.99735 |
y | -17.37743 | 18.31618 | 0.93876 |
z | 12.68455 | -13.37536 | -0.69081 |
μ [Debye] | 3.89915 |
Total Energy | -5064.75703004 | Eh |
CPCM Dielectric | -0.01642611 | Eh |
Nuclear Repulsion | 8362.01870309 | Eh |
DLPNO-CCSD(T) CCSD Energy | -5073.58168616 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -5074.0263527 |