GENERAL INFO

Title: /SupportingStructures/Benchmark/dlpno_ccpV5Z Benzanaldehyde
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23216
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 1.475801
C1 C6 1.406893
C1 C2 1.404681
C2 C3 1.396320
C2 H7 1.087492
C3 C4 1.399016
C3 H8 1.086032
C4 C5 1.403015
C4 H9 1.086441
C5 C6 1.392624
C5 H10 1.086105
C6 H11 1.085800
C12 O13 1.225651
C12 H14 1.108316

Solvation input

CPCM Dielectric -0.01379047Eh

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 -343.58818736 Eh
Nuclear Repulsion 319.98720786 Eh
Electronic Energy -663.57539523 Eh
One Electron Energy -1099.86748417 Eh
Two Electron Energy 436.29208894 Eh
Potential Energy -686.58591276 Eh
Kinetic Energy 342.99772540 Eh
Virial Ratio 2.00172147
DLPNO-CCSD(T) CCSD Energy -345.02587537 Eh
DLPNO-CCSD(T) CCSD(T) Energy -345.09884902
T1 diagnostic 0.012534987

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.54593 -2.00667 1.53926
y 2.65694 -1.97226 0.68468
z -0.00157 0.00095 -0.00062
μ [Debye] 4.28209

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -343.58818736 Eh
Final Single Point Energy -345.09884902
CPCM Dielectric -0.01379047 Eh
Nuclear Repulsion 319.98720786 Eh
DLPNO-CCSD(T) CCSD Energy -345.02587537 Eh
DLPNO-CCSD(T) CCSD(T) Energy -345.09884902

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