GENERAL INFO

Title: /4-methylenecyclohexa-2,5-dien-1-one 4-methylenecyclohexa-2,5-dien-1-one_DLPNO-CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197785
Program: Orca 4.2.1 - RELEASE
Author: Ieritano, Christian
Formula: C7H6O
Calculation type: Single point
Method: DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C6 1.476942
C1 C2 1.334311
C1 H7 1.082594
C2 C3 1.461308
C2 H8 1.084483
C3 C4 1.461308
C3 C12 1.336826
C4 C5 1.334311
C4 H9 1.084483
C5 C6 1.476943
C5 H10 1.082594
C6 O11 1.214724
C12 H13 1.082859
C12 H14 1.082859

Total SCF energy

Value Units
Total Energy -343.52851270 Eh
Nuclear Repulsion 323.44406840 Eh
Electronic Energy -666.97258110 Eh
One Electron Energy -1106.42739487 Eh
Two Electron Energy 439.45481378 Eh
Potential Energy -686.74896988 Eh
Kinetic Energy 343.22045718 Eh
Virial Ratio 2.00089754
DLPNO-CCSD(T) CCSD Energy -344.87026812 Eh
DLPNO-CCSD(T) CCSD(T) Energy -344.93461816
T1 diagnostic 0.013294881

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.33863 -4.34804 1.99060
y -0.00001 0.00000 -0.00001
z 0.00024 -0.00011 0.00013
μ [Debye] 5.05970

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -343.5285127 Eh
Nuclear Repulsion 323.4440684 Eh
DLPNO-CCSD(T) CCSD Energy -344.87026812 Eh
DLPNO-CCSD(T) CCSD(T) Energy -344.93461816

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