GENERAL INFO

Title: /pa dlpno_ccsdt_anion_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/449025
Program: Orca 6.0.0 - RELEASE
Author: Renningholtz, Tim
Formula: C6H11O2
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 H11 1.089755
C1 H9 1.093024
C1 H10 1.092357
C1 C2 1.524638
C2 H13 1.092473
C2 H12 1.097437
C2 C3 1.526445
C3 C6 1.561191
C3 H14 1.094996
C3 C4 1.526444
C4 H16 1.097440
C4 H15 1.092476
C4 C5 1.524633
C5 H18 1.092357
C5 H19 1.089757
C5 H17 1.093022
C6 O8 1.252930
C6 O7 1.250067

Total SCF energy

Value Units
Total Energy -383.54868136262115 Eh
Nuclear Repulsion 390.78697801387449 Eh
Electronic Energy -774.33570957451491 Eh
One Electron Energy -1309.81281634094307 Eh
Two Electron Energy 535.47710676642816 Eh
Potential Energy -766.87209118404041 Eh
Kinetic Energy 383.32340982141926 Eh
Virial Ratio 2.00058768010362
DLPNO-CCSD(T) CCSD Energy -385.20571933 Eh
DLPNO-CCSD(T) CCSD(T) Energy -385.27692575
T1 diagnostic 0.012692989

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -2.114740536 1.523033090 -0.591707446
y -9.209248542 6.626430559 -2.582817983
z 0.446188578 -0.365576455 0.080612123
μ [Debye] 6.738193238

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -383.54868136 Eh
Final Single Point Energy -385.27692575 Eh
Nuclear Repulsion 390.78697801 Eh
DLPNO-CCSD(T) CCSD Energy -385.20571933 Eh
DLPNO-CCSD(T) CCSD(T) Energy -385.27692575

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