GENERAL INFO

Title: /ORCA_DLPNO/Gas TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28145
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 1.248992
C1 O2 1.192117
O4 C5 1.389467
C5 C6 1.540001
C5 C7 1.537977
C5 C8 1.535774
C6 H10 1.095167
C6 H9 1.092483
C6 H11 1.092092
C7 H14 1.095141
C7 H13 1.093968
C7 H12 1.093475
C8 H16 1.095265
C8 H17 1.094003
C8 H15 1.091852
H18 N19 1.174970
N19 C24 1.333456
N19 C20 1.333258
C20 C21 1.381512
C20 H25 1.083294
C21 C22 1.391316
C21 H26 1.081744
C22 C23 1.389154
C22 H27 1.083580
C23 C24 1.383139
C23 H28 1.081672
C24 H29 1.085618

Total SCF energy

Value Units
Total Energy -666.48214097 Eh
Nuclear Repulsion 871.68336569 Eh
Electronic Energy -1538.16550667 Eh
One Electron Energy -2639.91089977 Eh
Two Electron Energy 1101.74539310 Eh
Potential Energy -1332.28040200 Eh
Kinetic Energy 665.79826102 Eh
Virial Ratio 2.00102716
DLPNO-CCSD(T) CCSD Energy -669.10952816 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.23712319
T1 diagnostic 0.016072246

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.81131 15.68444 4.87312
y 8.72585 -7.16997 1.55588
z 5.06516 -4.31521 0.74995
μ [Debye] 13.14149

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.48214097 Eh
Final Single Point Energy -669.23712319
Nuclear Repulsion 871.68336569 Eh
DLPNO-CCSD(T) CCSD Energy -669.10952816 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.23712319

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