GENERAL INFO

Title: ACE-H_W_1_A_1_a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261515
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 1.484181
C1 C7 1.482020
C1 O6 1.248193
C2 H5 1.094626
C2 H4 1.090059
C2 H3 1.087491
O6 H11 1.099161
C7 H9 1.095234
C7 H8 1.091520
C7 H10 1.087102
O12 C13 1.233721
C13 C19 1.494783
C13 C14 1.491099
C14 H15 1.094608
C14 H16 1.091643
C14 H17 1.087264
H18 C19 1.090149
C19 H20 1.094258
C19 H21 1.088155
O22 H23 0.960945
O22 H24 0.960939

Total SCF energy

Value Units
Total Energy -460.52895848 Eh
Nuclear Repulsion 483.69323470 Eh
Electronic Energy -944.22219318 Eh
One Electron Energy -1576.72077543 Eh
Two Electron Energy 632.49858225 Eh
Potential Energy -920.59737266 Eh
Kinetic Energy 460.06841418 Eh
Virial Ratio 2.00100103
DLPNO-CCSD(T) CCSD Energy -462.33835833 Eh
DLPNO-CCSD(T) CCSD(T) Energy -462.4044441
T1 diagnostic 0.012978606

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.57750 0.91259 0.33508
y -2.08407 1.57064 -0.51343
z 2.55515 -1.80964 0.74551
μ [Debye] 2.45342

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -460.52895848 Eh
Nuclear Repulsion 483.6932347 Eh
DLPNO-CCSD(T) CCSD Energy -462.33835833 Eh
DLPNO-CCSD(T) CCSD(T) Energy -462.4044441

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