GENERAL INFO

Title: IPA_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280334
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C3H8O
Calculation type: Single point
Method: DLPNO-CCSD(T)

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 C5 1.523242
C1 H3 1.093862
C1 H2 1.092588
C1 H4 1.092441
C5 C7 1.517754
C5 O11 1.428434
C5 H6 1.099089
C7 H9 1.092426
C7 H10 1.091942
C7 H8 1.090825
O11 H12 0.959030

Total SCF energy

Value Units
Total Energy -193.20234285 Eh
Nuclear Repulsion 134.93343878 Eh
Electronic Energy -328.13578163 Eh
One Electron Energy -529.60251607 Eh
Two Electron Energy 201.46673444 Eh
Potential Energy -386.20336680 Eh
Kinetic Energy 193.00102395 Eh
Virial Ratio 2.00104310
DLPNO-CCSD(T) CCSD Energy -194.01675538 Eh
DLPNO-CCSD(T) CCSD(T) Energy -194.04529149
T1 diagnostic 0.008776351

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.50303 -0.02540 0.47763
y -3.37730 3.04977 -0.32753
z 0.28705 0.06800 0.35505
μ [Debye] 1.72668

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -193.20234285 Eh
Final Single Point Energy -194.04529149
Nuclear Repulsion 134.93343878 Eh
DLPNO-CCSD(T) CCSD Energy -194.01675538 Eh
DLPNO-CCSD(T) CCSD(T) Energy -194.04529149

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