GENERAL INFO

Title: /PaperStructures/Solvation/dlpno/vacuum Benzaldehyde
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23366
Program: Orca 4.0.1.2 - RELEASE
Author: Pérez-Soto, Raúl
Formula: C7H6O
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 C12 1.473558
C1 C6 1.399486
C1 C2 1.396751
C2 C3 1.389140
C2 H7 1.083319
C3 C4 1.391444
C3 H8 1.081729
C4 C5 1.395686
C4 H9 1.082155
C5 C6 1.384980
C5 H10 1.081820
C6 H11 1.081636
C12 O13 1.214399
C12 H14 1.106604

Total SCF energy

Value Units
Total Energy -343.54771577 Eh
Nuclear Repulsion 321.60091647 Eh
Electronic Energy -665.14863224 Eh
One Electron Energy -1102.88531593 Eh
Two Electron Energy 437.73668369 Eh
Potential Energy -686.62667273 Eh
Kinetic Energy 343.07895696 Eh
Virial Ratio 2.00136633
DLPNO-CCSD(T) CCSD Energy -344.89335433 Eh
DLPNO-CCSD(T) CCSD(T) Energy -344.9590417
T1 diagnostic 0.012553741

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.53197 -2.48301 1.04896
y 2.64101 -2.07594 0.56506
z -0.00033 0.00014 -0.00019
μ [Debye] 3.02849

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -343.54771577 Eh
Nuclear Repulsion 321.60091647 Eh
DLPNO-CCSD(T) CCSD Energy -344.89335433 Eh
DLPNO-CCSD(T) CCSD(T) Energy -344.9590417

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