GENERAL INFO

Title: /pa dlpno_ccsdt_neutral_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/449024
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 H11 1.090705
C1 H9 1.089299
C1 H10 1.090861
C1 C2 1.523847
C2 H13 1.091263
C2 H12 1.091665
C2 C3 1.531752
C3 H14 1.091429
C3 C4 1.531749
C3 C6 1.512143
C4 H16 1.091666
C4 H15 1.091264
C4 C5 1.523844
C5 H17 1.089299
C5 H18 1.090861
C5 H19 1.090704
C6 O7 1.350849
C6 O8 1.203123
O7 H20 0.968775

Total SCF energy

Value Units
Total Energy -384.12364214841904 Eh
Nuclear Repulsion 403.07795474972647 Eh
Electronic Energy -787.20158416914012 Eh
One Electron Energy -1322.48620984855438 Eh
Two Electron Energy 535.28462567941426 Eh
Potential Energy -767.97561122787806 Eh
Kinetic Energy 383.85196907945902 Eh
Virial Ratio 2.00070775478790
DLPNO-CCSD(T) CCSD Energy -385.77262109 Eh
DLPNO-CCSD(T) CCSD(T) Energy -385.84093834
T1 diagnostic 0.011736257

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -1.670249090 1.558454979 -0.111794111
y -7.161891151 6.762222635 -0.399668515
z 1.078644492 -0.506655099 0.571989393
μ [Debye] 1.796252357

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -384.12364215 Eh
Final Single Point Energy -385.84093834 Eh
Nuclear Repulsion 403.07795475 Eh
DLPNO-CCSD(T) CCSD Energy -385.77262109 Eh
DLPNO-CCSD(T) CCSD(T) Energy -385.84093834

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