GENERAL INFO

Title: /pa dlpno_ccsdt_neutral_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/449018
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 H10 1.090145
C1 H9 1.088464
C1 C2 1.525888
C1 H8 1.088466
C2 C4 1.534761
C2 C5 1.520988
C2 C3 1.534737
C3 H11 1.090145
C3 H13 1.090308
C3 H12 1.087967
C4 H14 1.090310
C4 H16 1.087962
C4 H15 1.090146
C5 O7 1.202169
C5 O6 1.353932
O6 H17 0.967545

Total SCF energy

Value Units
Total Energy -345.07328799879610 Eh
Nuclear Repulsion 330.18471632593770 Eh
Electronic Energy -675.25806437385666 Eh
One Electron Energy -1124.95221578566452 Eh
Two Electron Energy 449.69415141180787 Eh
Potential Energy -689.88501050214950 Eh
Kinetic Energy 344.81172250335334 Eh
Virial Ratio 2.00075857483482
DLPNO-CCSD(T) CCSD Energy -346.53005111 Eh
DLPNO-CCSD(T) CCSD(T) Energy -346.5906319
T1 diagnostic 0.011937724

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -8.358780168 7.875841828 -0.482938340
y 1.611455291 -1.417029825 0.194425466
z -0.207414129 -0.367385428 -0.574799556
μ [Debye] 1.971205289

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -345.073288 Eh
Final Single Point Energy -346.5906319 Eh
Nuclear Repulsion 330.18471633 Eh
DLPNO-CCSD(T) CCSD Energy -346.53005111 Eh
DLPNO-CCSD(T) CCSD(T) Energy -346.5906319

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