GENERAL INFO

Title: ACE-H_W_1_A_1_a2b_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261516
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C6H15O3
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 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.477980
C1 C7 1.474198
C1 O6 1.260457
C2 H3 1.094217
C2 H5 1.093645
C2 H4 1.086408
O6 H11 0.998695
C7 H8 1.094486
C7 H9 1.094412
C7 H10 1.086771
O12 C13 1.221976
C13 C19 1.503695
C13 C14 1.501458
C14 H16 1.093579
C14 H15 1.092134
C14 H17 1.087600
H18 C19 1.093632
C19 H20 1.091758
C19 H21 1.088498
O22 H24 0.960639
O22 H23 0.960197

Total SCF energy

Value Units
Total Energy -460.52535714 Eh
Nuclear Repulsion 477.67270679 Eh
Electronic Energy -938.19806393 Eh
One Electron Energy -1564.82594389 Eh
Two Electron Energy 626.62787995 Eh
Potential Energy -920.59213767 Eh
Kinetic Energy 460.06678052 Eh
Virial Ratio 2.00099676
DLPNO-CCSD(T) CCSD Energy -462.33101688 Eh
DLPNO-CCSD(T) CCSD(T) Energy -462.39647033
T1 diagnostic 0.012864495

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.75099 2.66998 0.91900
y -0.78543 0.43119 -0.35423
z -1.51387 1.63552 0.12165
μ [Debye] 2.52245

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -460.52535714 Eh
Nuclear Repulsion 477.67270679 Eh
DLPNO-CCSD(T) CCSD Energy -462.33101688 Eh
DLPNO-CCSD(T) CCSD(T) Energy -462.39647033

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