GENERAL INFO

Title: ACE-H_W_1_A_0_b_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261517
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C3H9O2
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 C5 1.468651
C1 H2 1.096111
C1 H3 1.091562
C1 H4 1.087301
C5 C6 1.473574
C5 O10 1.273697
C6 H8 1.098084
C6 H7 1.089241
C6 H9 1.088745
O10 H11 0.971624
O12 H14 0.961551
O12 H13 0.961304

Total SCF energy

Value Units
Total Energy -268.45491291 Eh
Nuclear Repulsion 194.21200115 Eh
Electronic Energy -462.66691407 Eh
One Electron Energy -742.35703371 Eh
Two Electron Energy 279.69011965 Eh
Potential Energy -536.64391602 Eh
Kinetic Energy 268.18900310 Eh
Virial Ratio 2.00099150
DLPNO-CCSD(T) CCSD Energy -269.48573717 Eh
DLPNO-CCSD(T) CCSD(T) Energy -269.52111817
T1 diagnostic 0.012621622

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.34486 0.27282 -0.07204
y -0.73404 0.21170 -0.52234
z 3.42583 -3.19793 0.22789
μ [Debye] 1.46007

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -268.45491291 Eh
Nuclear Repulsion 194.21200115 Eh
DLPNO-CCSD(T) CCSD Energy -269.48573717 Eh
DLPNO-CCSD(T) CCSD(T) Energy -269.52111817

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