GENERAL INFO

Title: /pa dlpno_ccsdt_anion_8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/449040
Program: Orca 6.0.1 - RELEASE
Author: Renningholtz, Tim
Formula: C11H7O2
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
O1 C2 1.249492
C2 C4 1.554774
C2 O3 1.245534
C4 C13 1.430121
C4 C5 1.370187
C5 H14 1.081051
C5 C6 1.408677
C6 H15 1.083724
C6 C7 1.364309
C7 H16 1.084010
C7 C8 1.414999
C8 C9 1.419172
C8 C13 1.420378
C9 H17 1.084161
C9 C10 1.362990
C10 H18 1.083262
C10 C11 1.412906
C11 C12 1.365367
C11 H19 1.082998
C12 H20 1.079337
C12 C13 1.422704

Total SCF energy

Value Units
Total Energy -570.64381365802012 Eh
Nuclear Repulsion 709.16579425391706 Eh
Electronic Energy -1279.80947054048852 Eh
One Electron Energy -2198.32222151080668 Eh
Two Electron Energy 918.51275097031817 Eh
Potential Energy -1140.90325829977860 Eh
Kinetic Energy 570.25944464175848 Eh
Virial Ratio 2.00067402481427
DLPNO-CCSD(T) CCSD Energy -572.97601946 Eh
DLPNO-CCSD(T) CCSD(T) Energy -573.09975234
T1 diagnostic 0.012904468

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 6.808866883 -3.639788771 3.169078113
y 5.175009934 -2.422143992 2.752865942
z -1.103491475 0.593618799 -0.509872676
μ [Debye] 10.748318904

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -570.64381366 Eh
Final Single Point Energy -573.09975234 Eh
Nuclear Repulsion 709.16579425 Eh
DLPNO-CCSD(T) CCSD Energy -572.97601946 Eh
DLPNO-CCSD(T) CCSD(T) Energy -573.09975234

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