GENERAL INFO

Title: ACE-H_W_2_A_0_d_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261510
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C3H11O3
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 1.480334
C1 H3 1.096121
C1 H2 1.091060
C1 H4 1.087266
C5 C6 1.484500
C5 O10 1.251581
C6 H9 1.095818
C6 H8 1.091052
C6 H7 1.087497
O10 H11 1.081245
O12 H14 0.960554
O12 H13 0.960460
O15 H16 0.990146
O15 H17 0.961278

Total SCF energy

Value Units
Total Energy -344.54737735 Eh
Nuclear Repulsion 252.77534145 Eh
Electronic Energy -597.32271880 Eh
One Electron Energy -963.62701499 Eh
Two Electron Energy 366.30429619 Eh
Potential Energy -688.73419998 Eh
Kinetic Energy 344.18682262 Eh
Virial Ratio 2.00104756
DLPNO-CCSD(T) CCSD Energy -345.85450722 Eh
DLPNO-CCSD(T) CCSD(T) Energy -345.89895863
T1 diagnostic 0.011782915

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.11648 2.13691 0.02042
y 0.68580 -0.83331 -0.14751
z -1.42280 0.97696 -0.44584
μ [Debye] 1.19477

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -344.54737735 Eh
Nuclear Repulsion 252.77534145 Eh
DLPNO-CCSD(T) CCSD Energy -345.85450722 Eh
DLPNO-CCSD(T) CCSD(T) Energy -345.89895863

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