GENERAL INFO

Title: /ORCA_DLPNO/DiMethylSulfoxide TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28157
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 1.284391
C1 O2 1.207781
O4 C5 1.410708
C5 C6 1.533812
C5 C7 1.531576
C5 C8 1.530654
C6 H10 1.094247
C6 H11 1.093351
C6 H9 1.093313
C7 H14 1.094498
C7 H12 1.093963
C7 H13 1.092344
C8 H16 1.094700
C8 H17 1.093688
C8 H15 1.092563
H18 N19 1.173536
N19 C20 1.334932
N19 C24 1.334529
C20 C21 1.381283
C20 H25 1.083246
C21 C22 1.390308
C21 H26 1.081819
C22 C23 1.390085
C22 H27 1.083491
C23 C24 1.381352
C23 H28 1.081807
C24 H29 1.083497

Solvation input

CPCM Dielectric -0.03633306Eh

Parameters:
Epsilon 46.8260
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 -666.53817654 Eh
Nuclear Repulsion 859.27818502 Eh
Electronic Energy -1525.81636156 Eh
One Electron Energy -2615.96688743 Eh
Two Electron Energy 1090.15052586 Eh
Potential Energy -1332.31854769 Eh
Kinetic Energy 665.78037114 Eh
Virial Ratio 2.00113822
DLPNO-CCSD(T) CCSD Energy -669.14235052 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.26386954
T1 diagnostic 0.016596943

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.10272 17.16988 5.06716
y 7.57039 -5.34846 2.22193
z 3.29678 -2.85947 0.43731
μ [Debye] 14.10739

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.53817654 Eh
Final Single Point Energy -669.26386955
CPCM Dielectric -0.03633306 Eh
Nuclear Repulsion 859.27818502 Eh
DLPNO-CCSD(T) CCSD Energy -669.14235052 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.26386954

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