GENERAL INFO

Title: /ORCA_DLPNO/p_Xylene Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28122
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 1.355818
C1 O2 1.189711
C1 H18 1.102595
O3 O4 1.421756
O4 C5 1.450032
C5 C7 1.524632
C5 C8 1.524196
C5 C6 1.523940
C6 H9 1.092449
C6 H10 1.092387
C6 H11 1.092203
C7 H14 1.093198
C7 H12 1.092550
C7 H13 1.091911
C8 H16 1.093128
C8 H17 1.093032
C8 H15 1.091313
N19 C24 1.333583
N19 C20 1.332960
C20 C21 1.388974
C20 H25 1.086047
C21 C22 1.387957
C21 H26 1.083296
C22 C23 1.388094
C22 H27 1.084226
C23 C24 1.388675
C23 H28 1.083317
C24 H29 1.086447

Solvation input

CPCM Dielectric -0.00873562Eh

Parameters:
Epsilon 2.2705
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 -666.62257142 Eh
Nuclear Repulsion 876.26124567 Eh
Electronic Energy -1542.88381710 Eh
One Electron Energy -2649.02583892 Eh
Two Electron Energy 1106.14202182 Eh
Potential Energy -1332.50201780 Eh
Kinetic Energy 665.87944638 Eh
Virial Ratio 2.00111601
DLPNO-CCSD(T) CCSD Energy -669.19022798 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.30178551
T1 diagnostic 0.012272339

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.17014 -9.43678 -1.26665
y -10.57102 8.81456 -1.75646
z 4.80575 -4.26999 0.53576
μ [Debye] 5.67031

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.62257142 Eh
Final Single Point Energy -669.30178551
CPCM Dielectric -0.00873562 Eh
Nuclear Repulsion 876.26124567 Eh
DLPNO-CCSD(T) CCSD Energy -669.19022798 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.30178551

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