GENERAL INFO

Title: /pa dlpno_ccsdt_anion_9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/449038
Program: Orca 6.0.1 - RELEASE
Author: Renningholtz, Tim
Formula: C8H7O2
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 1.247696
C2 C3 1.549720
C2 O10 1.249253
C3 C9 1.391794
C3 C4 1.402244
C4 C5 1.506466
C4 C6 1.395005
C5 H12 1.087795
C5 H13 1.092639
C5 H11 1.088002
C6 C7 1.386846
C6 H14 1.084901
C7 C8 1.386836
C7 H15 1.083624
C8 C9 1.386566
C8 H16 1.083676
C9 H17 1.081445

Total SCF energy

Value Units
Total Energy -456.98683659600692 Eh
Nuclear Repulsion 484.57501763494855 Eh
Electronic Energy -941.56201887346106 Eh
One Electron Energy -1596.33330038909185 Eh
Two Electron Energy 654.77128151563079 Eh
Potential Energy -913.66227597799173 Eh
Kinetic Energy 456.67543938198480 Eh
Virial Ratio 2.00068187861043
DLPNO-CCSD(T) CCSD Energy -458.86195925 Eh
DLPNO-CCSD(T) CCSD(T) Energy -458.9562008
T1 diagnostic 0.013259280

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 1.969393232 0.082617342 2.052010574
y -8.102632795 5.288968558 -2.813664238
z -0.031344902 0.023365461 -0.007979441
μ [Debye] 8.851706162

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -456.9868366 Eh
Final Single Point Energy -458.9562008 Eh
Nuclear Repulsion 484.57501763 Eh
DLPNO-CCSD(T) CCSD Energy -458.86195925 Eh
DLPNO-CCSD(T) CCSD(T) Energy -458.9562008

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