GENERAL INFO

Title: ACE-H_W_1_A_1_b_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261514
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 1.488456
C1 C7 1.478634
C1 O6 1.250023
C2 H3 1.095215
C2 H5 1.092152
C2 H4 1.086955
O6 H11 1.096226
C7 H8 1.094779
C7 H9 1.093716
C7 H10 1.086788
H11 O22 1.339281
O12 C13 1.224958
C13 C19 1.500585
C13 C14 1.498739
C14 H15 1.093806
C14 H16 1.091770
C14 H17 1.087465
H18 C19 1.091595
C19 H20 1.093594
C19 H21 1.088224
O22 H23 0.996278
O22 H24 0.960655

Total SCF energy

Value Units
Total Energy -460.53087527 Eh
Nuclear Repulsion 462.48250898 Eh
Electronic Energy -923.01338425 Eh
One Electron Energy -1534.33513898 Eh
Two Electron Energy 611.32175473 Eh
Potential Energy -920.58666288 Eh
Kinetic Energy 460.05578760 Eh
Virial Ratio 2.00103267
DLPNO-CCSD(T) CCSD Energy -462.34134936 Eh
DLPNO-CCSD(T) CCSD(T) Energy -462.40800384
T1 diagnostic 0.012952653

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.98698 1.47614 0.48916
y -3.19284 3.15142 -0.04141
z -3.75698 3.75888 0.00190
μ [Debye] 1.24780

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -460.53087527 Eh
Nuclear Repulsion 462.48250898 Eh
DLPNO-CCSD(T) CCSD Energy -462.34134936 Eh
DLPNO-CCSD(T) CCSD(T) Energy -462.40800384

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