GENERAL INFO

Title: /ORCA_DLPNO/NitroBenzene Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28134
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 1.351406
C1 O2 1.191888
C1 H18 1.102233
O3 O4 1.422360
O4 C5 1.455130
C5 C7 1.523720
C5 C8 1.523272
C5 C6 1.523229
C6 H11 1.092731
C6 H9 1.092715
C6 H10 1.092207
C7 H14 1.093024
C7 H12 1.092860
C7 H13 1.092037
C8 H17 1.093309
C8 H16 1.092863
C8 H15 1.091793
N19 C24 1.335122
N19 C20 1.334907
C20 C21 1.389131
C20 H25 1.086035
C21 C22 1.388683
C21 H26 1.083367
C22 C23 1.388823
C22 H27 1.084182
C23 C24 1.388787
C23 H28 1.083304
C24 H29 1.086329

Solvation input

CPCM Dielectric -0.01762435Eh

Parameters:
Epsilon 34.8090
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 -666.62686735 Eh
Nuclear Repulsion 874.93419559 Eh
Electronic Energy -1541.56106294 Eh
One Electron Energy -2646.53735970 Eh
Two Electron Energy 1104.97629676 Eh
Potential Energy -1332.48989900 Eh
Kinetic Energy 665.86303165 Eh
Virial Ratio 2.00114714
DLPNO-CCSD(T) CCSD Energy -669.19631604 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.30780533
T1 diagnostic 0.012306996

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.08235 -9.47591 -1.39356
y -10.78092 8.72039 -2.06053
z 4.64621 -4.04536 0.60085
μ [Debye] 6.50463

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.62686735 Eh
Final Single Point Energy -669.30780533
CPCM Dielectric -0.01762435 Eh
Nuclear Repulsion 874.93419559 Eh
DLPNO-CCSD(T) CCSD Energy -669.19631604 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.30780533

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