GENERAL INFO

Title: /PaperStructures/Solvation/dlpno/solution Benzaldehyde
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23356
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

Solvation input

CPCM Dielectric -0.01292048Eh

Parameters:
Epsilon 8.9300
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
O 2.1140

Total SCF energy

Value Units
Total Energy -343.56316563 Eh
Nuclear Repulsion 321.60091647 Eh
Electronic Energy -665.16408209 Eh
One Electron Energy -1103.10631006 Eh
Two Electron Energy 437.94222796 Eh
Potential Energy -686.66894966 Eh
Kinetic Energy 343.10578403 Eh
Virial Ratio 2.00133306
DLPNO-CCSD(T) CCSD Energy -344.90172449 Eh
DLPNO-CCSD(T) CCSD(T) Energy -344.96695086
T1 diagnostic 0.012635554

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.53197 -2.10870 1.42328
y 2.64101 -2.00983 0.63117
z -0.00033 0.00009 -0.00024
μ [Debye] 3.95746

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -343.56316563 Eh
Final Single Point Energy -344.96695086
CPCM Dielectric -0.01292048 Eh
Nuclear Repulsion 321.60091647 Eh
DLPNO-CCSD(T) CCSD Energy -344.90172449 Eh
DLPNO-CCSD(T) CCSD(T) Energy -344.96695086

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