GENERAL INFO

Title: /pa dlpno_ccsdt_neutral_6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/449026
Program: Orca 6.0.0 - RELEASE
Author: Renningholtz, Tim
Formula: C5H10O2
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 H8 1.089359
C1 H9 1.091330
C1 H10 1.089824
C1 C2 1.523819
C2 C3 1.525946
C2 H11 1.090848
C2 H12 1.091971
C3 H13 1.091438
C3 C5 1.511995
C3 C4 1.533630
C4 H16 1.089024
C4 H14 1.089975
C4 H15 1.089171
C5 O7 1.202495
C5 O6 1.352225
O6 H17 0.968248

Total SCF energy

Value Units
Total Energy -345.07423845339389 Eh
Nuclear Repulsion 321.98034352857485 Eh
Electronic Energy -667.05451037080138 Eh
One Electron Energy -1108.58127726793145 Eh
Two Electron Energy 441.52676689713007 Eh
Potential Energy -689.88680569709231 Eh
Kinetic Energy 344.81256724369848 Eh
Virial Ratio 2.00075887956111
DLPNO-CCSD(T) CCSD Energy -346.52850346 Eh
DLPNO-CCSD(T) CCSD(T) Energy -346.58861583
T1 diagnostic 0.012018935

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -6.154597779 6.179300212 0.024702433
y 3.963658875 -3.745257592 0.218401283
z -3.070722234 2.394720517 -0.676001717
μ [Debye] 1.806801224

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -345.07423845 Eh
Final Single Point Energy -346.58861583 Eh
Nuclear Repulsion 321.98034353 Eh
DLPNO-CCSD(T) CCSD Energy -346.52850346 Eh
DLPNO-CCSD(T) CCSD(T) Energy -346.58861583

Report data Creative Commons License
This HTML file Creative Commons License