GENERAL INFO

Title: /ORCA_DLPNO/Chlorobenzene Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28173
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 1.353132
C1 O2 1.190997
C1 H18 1.102430
O3 O4 1.422294
O4 C5 1.452668
C5 C7 1.524253
C5 C8 1.523727
C5 C6 1.523655
C6 H9 1.092598
C6 H11 1.092489
C6 H10 1.092292
C7 H14 1.093100
C7 H12 1.092726
C7 H13 1.091949
C8 H17 1.093168
C8 H16 1.092975
C8 H15 1.091601
N19 C24 1.334414
N19 C20 1.334066
C20 C21 1.389148
C20 H25 1.086023
C21 C22 1.388405
C21 H26 1.083343
C22 C23 1.388586
C22 H27 1.084202
C23 C24 1.388775
C23 H28 1.083316
C24 H29 1.086436

Solvation input

CPCM Dielectric -0.01413026Eh

Parameters:
Epsilon 5.6968
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 -666.62635553 Eh
Nuclear Repulsion 875.14421124 Eh
Electronic Energy -1541.77056677 Eh
One Electron Energy -2646.89831653 Eh
Two Electron Energy 1105.12774976 Eh
Potential Energy -1332.49600428 Eh
Kinetic Energy 665.86964876 Eh
Virial Ratio 2.00113642
DLPNO-CCSD(T) CCSD Energy -669.19407379 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.30557951
T1 diagnostic 0.012292339

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.17204 -9.51470 -1.34266
y -10.68819 8.74535 -1.94285
z 4.69756 -4.12289 0.57468
μ [Debye] 6.17800

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.62635553 Eh
Final Single Point Energy -669.30557951
CPCM Dielectric -0.01413026 Eh
Nuclear Repulsion 875.14421124 Eh
DLPNO-CCSD(T) CCSD Energy -669.19407379 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.30557951

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