GENERAL INFO

Title: MeOH2_W_1_A_1_b_EHigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261497
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C2H11O3
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 O5 1.448126
C1 H4 1.089724
C1 H3 1.088803
C1 H2 1.087466
O5 H6 0.960269
H7 O8 1.061993
O8 H9 1.057194
O8 H10 0.963256
C11 O15 1.448493
C11 H12 1.089788
C11 H14 1.088836
C11 H13 1.087516
O15 H16 0.960431

Total SCF energy

Value Units
Total Energy -306.62295406 Eh
Nuclear Repulsion 199.12159476 Eh
Electronic Energy -505.74454882 Eh
One Electron Energy -806.78477039 Eh
Two Electron Energy 301.04022157 Eh
Potential Energy -612.87555288 Eh
Kinetic Energy 306.25259882 Eh
Virial Ratio 2.00120931
DLPNO-CCSD(T) CCSD Energy -307.79117104 Eh
DLPNO-CCSD(T) CCSD(T) Energy -307.82765165
T1 diagnostic 0.008199759

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.58417 -0.48258 0.10160
y -1.26817 1.90026 0.63210
z -1.30527 1.71750 0.41223
μ [Debye] 1.93545

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -306.62295406 Eh
Final Single Point Energy -307.82765165
Nuclear Repulsion 199.12159476 Eh
DLPNO-CCSD(T) CCSD Energy -307.79117104 Eh
DLPNO-CCSD(T) CCSD(T) Energy -307.82765165

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