GENERAL INFO

Title: /pa dlpno_ccsdt_anion_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/449019
Program: Orca 6.0.0 - RELEASE
Author: Renningholtz, Tim
Formula: C5H9O2
Calculation type: Single point
Method: DLPNO-CCSD(T) tightpno

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 H9 1.089462
C1 H10 1.096681
C1 C2 1.524878
C1 H8 1.089482
C2 C5 1.576526
C2 C4 1.529913
C2 C3 1.529916
C3 H11 1.096225
C3 H12 1.088939
C3 H13 1.092460
C4 H15 1.096227
C4 H14 1.092465
C4 H16 1.088924
C5 O7 1.249184
C5 O6 1.251632

Total SCF energy

Value Units
Total Energy -344.49769708077099 Eh
Nuclear Repulsion 317.74313226894651 Eh
Electronic Energy -662.24084229929827 Eh
One Electron Energy -1111.09706298149331 Eh
Two Electron Energy 448.85622068219504 Eh
Potential Energy -688.77535390884736 Eh
Kinetic Energy 344.27765682807637 Eh
Virial Ratio 2.00063913602388
DLPNO-CCSD(T) CCSD Energy -345.96231748 Eh
DLPNO-CCSD(T) CCSD(T) Energy -346.02583299
T1 diagnostic 0.013078809

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -10.341187880 7.854162353 -2.487025527
y 1.805328510 -1.371877867 0.433450643
z 0.795214839 -0.599989984 0.195224856
μ [Debye] 6.435965135

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -344.49769708 Eh
Final Single Point Energy -346.02583299 Eh
Nuclear Repulsion 317.74313227 Eh
DLPNO-CCSD(T) CCSD Energy -345.96231748 Eh
DLPNO-CCSD(T) CCSD(T) Energy -346.02583299

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