GENERAL INFO

Title: /pa dlpno_ccsdt_anion_6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/449027
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 H8 1.093094
C1 H9 1.093020
C1 H10 1.089605
C1 C2 1.524337
C2 C3 1.524218
C2 H11 1.091784
C2 H12 1.097813
C3 H13 1.093952
C3 C5 1.562283
C3 C4 1.527270
C4 H16 1.090815
C4 H14 1.091851
C4 H15 1.095306
C5 O7 1.252592
C5 O6 1.250346

Total SCF energy

Value Units
Total Energy -344.49824308910183 Eh
Nuclear Repulsion 310.54370356541727 Eh
Electronic Energy -655.04198741934272 Eh
One Electron Energy -1096.62175676075731 Eh
Two Electron Energy 441.57976934141459 Eh
Potential Energy -688.77844169879677 Eh
Kinetic Energy 344.28019860969499 Eh
Virial Ratio 2.00063333436046
DLPNO-CCSD(T) CCSD Energy -345.96028415 Eh
DLPNO-CCSD(T) CCSD(T) Energy -346.02324286
T1 diagnostic 0.013113472

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -7.852066696 5.908595754 -1.943470942
y 5.331397810 -3.835010197 1.496387613
z -3.200131268 2.228588005 -0.971543262
μ [Debye] 6.705796658

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -344.49824309 Eh
Final Single Point Energy -346.02324286 Eh
Nuclear Repulsion 310.54370357 Eh
DLPNO-CCSD(T) CCSD Energy -345.96028415 Eh
DLPNO-CCSD(T) CCSD(T) Energy -346.02324286

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