GENERAL INFO

Title: /pa dlpno_ccsdt_neutral_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/449020
Program: Orca 6.0.0 - RELEASE
Author: Renningholtz, Tim
Formula: C6H12O2
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 0

Bond distances

Atom1 Atom2 Distance
C1 H10 1.091080
C1 H11 1.090569
C1 C2 1.530163
C1 H9 1.091036
C2 C3 1.529465
C2 C4 1.529999
C2 C5 1.547088
C3 H13 1.090918
C3 H12 1.090901
C3 H14 1.088149
C4 H17 1.090710
C4 H16 1.090461
C4 H15 1.090563
C5 H18 1.089872
C5 C6 1.504551
C5 H19 1.088758
C6 O7 1.353200
C6 O8 1.203065
O7 H20 0.968400

Total SCF energy

Value Units
Total Energy -384.12181527422314 Eh
Nuclear Repulsion 407.16631588693565 Eh
Electronic Energy -791.28817925722774 Eh
One Electron Energy -1330.62614871332471 Eh
Two Electron Energy 539.33796945609697 Eh
Potential Energy -767.97569778533284 Eh
Kinetic Energy 383.85388251110976 Eh
Virial Ratio 2.00069800717231
DLPNO-CCSD(T) CCSD Energy -385.77422019 Eh
DLPNO-CCSD(T) CCSD(T) Energy -385.84316132
T1 diagnostic 0.011692151

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -11.004299694 10.488186929 -0.516112764
y -0.338796791 0.079808515 -0.258988276
z 1.679093063 -2.147740068 -0.468647005
μ [Debye] 1.890314046

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -384.12181527 Eh
Final Single Point Energy -385.84316132 Eh
Nuclear Repulsion 407.16631589 Eh
DLPNO-CCSD(T) CCSD Energy -385.77422019 Eh
DLPNO-CCSD(T) CCSD(T) Energy -385.84316132

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