GENERAL INFO

Title: /ORCA_DLPNO/Benzene Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28185
Program: Orca 4.0.1.2 - RELEASE
Author: Garay Ruiz, Diego
Formula: C10H15NO3
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 O3 1.355831
C1 O2 1.189701
C1 H18 1.102627
O3 O4 1.421794
O4 C5 1.449998
C5 C7 1.524670
C5 C8 1.524250
C5 C6 1.524005
C6 H9 1.092465
C6 H10 1.092399
C6 H11 1.092218
C7 H14 1.093208
C7 H12 1.092562
C7 H13 1.091911
C8 H16 1.093143
C8 H17 1.093035
C8 H15 1.091335
N19 C24 1.333567
N19 C20 1.332974
C20 C21 1.388993
C20 H25 1.086058
C21 C22 1.387979
C21 H26 1.083316
C22 C23 1.388102
C22 H27 1.084242
C23 C24 1.388695
C23 H28 1.083330
C24 H29 1.086452

Solvation input

CPCM Dielectric -0.00873755Eh

Parameters:
Epsilon 2.2706
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 2.2940
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -666.62347222 Eh
Nuclear Repulsion 875.87889825 Eh
Electronic Energy -1542.50237047 Eh
One Electron Energy -2648.26135994 Eh
Two Electron Energy 1105.75898948 Eh
Potential Energy -1332.50171910 Eh
Kinetic Energy 665.87824689 Eh
Virial Ratio 2.00111916
DLPNO-CCSD(T) CCSD Energy -669.19023465 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.30179285
T1 diagnostic 0.012272629

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.21402 -9.47850 -1.26448
y -10.55646 8.79904 -1.75741
z 4.80126 -4.26533 0.53593
μ [Debye] 5.66919

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.62347222 Eh
Final Single Point Energy -669.30179285
CPCM Dielectric -0.00873755 Eh
Nuclear Repulsion 875.87889825 Eh
DLPNO-CCSD(T) CCSD Energy -669.19023465 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.30179285

Report data Creative Commons License
This HTML file Creative Commons License