GENERAL INFO

Title: /ORCA_DLPNO/o_Nitrotoluene Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28128
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 1.351566
C1 O2 1.191815
C1 H18 1.102227
O3 O4 1.422330
O4 C5 1.454923
C5 C7 1.523745
C5 C8 1.523286
C5 C6 1.523229
C6 H11 1.092697
C6 H9 1.092690
C6 H10 1.092201
C7 H14 1.093021
C7 H12 1.092839
C7 H13 1.092026
C8 H17 1.093292
C8 H16 1.092859
C8 H15 1.091766
N19 C24 1.335067
N19 C20 1.334833
C20 C21 1.389119
C20 H25 1.086021
C21 C22 1.388650
C21 H26 1.083352
C22 C23 1.388798
C22 H27 1.084170
C23 C24 1.388774
C23 H28 1.083293
C24 H29 1.086330

Solvation input

CPCM Dielectric -0.01736732Eh

Parameters:
Epsilon 25.6690
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 -666.62614490 Eh
Nuclear Repulsion 875.12710806 Eh
Electronic Energy -1541.75325296 Eh
One Electron Energy -2646.91785979 Eh
Two Electron Energy 1105.16460683 Eh
Potential Energy -1332.49054567 Eh
Kinetic Energy 665.86440077 Eh
Virial Ratio 2.00114399
DLPNO-CCSD(T) CCSD Energy -669.19615295 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.30764264
T1 diagnostic 0.012305581

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.07327 -9.46452 -1.39125
y -10.77858 8.72753 -2.05105
z 4.64984 -4.05092 0.59892
μ [Debye] 6.48088

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.6261449 Eh
Final Single Point Energy -669.30764264
CPCM Dielectric -0.01736732 Eh
Nuclear Repulsion 875.12710806 Eh
DLPNO-CCSD(T) CCSD Energy -669.19615295 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.30764264

Report data Creative Commons License
This HTML file Creative Commons License