GENERAL INFO

Title: ACE_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261450
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C3H6O
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 C5 1.513401
C1 H2 1.093104
C1 H3 1.093067
C1 H4 1.088043
C5 C6 1.513300
C5 O10 1.208131
C6 H8 1.093079
C6 H9 1.093060
C6 H7 1.088048

Total SCF energy

Value Units
Total Energy -192.04134674 Eh
Nuclear Repulsion 119.59591214 Eh
Electronic Energy -311.63725888 Eh
One Electron Energy -497.38088586 Eh
Two Electron Energy 185.74362698 Eh
Potential Energy -383.87066884 Eh
Kinetic Energy 191.82932209 Eh
Virial Ratio 2.00110528
DLPNO-CCSD(T) CCSD Energy -192.81017977 Eh
DLPNO-CCSD(T) CCSD(T) Energy -192.83972914
T1 diagnostic 0.012744084

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.90957 -2.89573 1.01384
y 3.22864 -2.39164 0.83701
z 0.14692 -0.10879 0.03812
μ [Debye] 3.34312

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -192.04134674 Eh
Nuclear Repulsion 119.59591214 Eh
DLPNO-CCSD(T) CCSD Energy -192.81017977 Eh
DLPNO-CCSD(T) CCSD(T) Energy -192.83972914

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