GENERAL INFO

Title: /ORCA_DLPNO/Methanol TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28136
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 1.313827
C1 O2 1.217748
O3 O4 1.598772
O4 C5 1.429179
C5 C6 1.530456
C5 C7 1.527782
C5 C8 1.527087
C6 H10 1.093508
C6 H11 1.093269
C6 H9 1.093219
C7 H12 1.093764
C7 H14 1.093671
C7 H13 1.092608
C8 H17 1.093818
C8 H16 1.093774
C8 H15 1.092884
H18 N19 1.109154
N19 C20 1.336366
N19 C24 1.336050
C20 C21 1.379947
C20 H25 1.082450
C21 C22 1.390452
C21 H26 1.081749
C22 C23 1.390549
C22 H27 1.083431
C23 C24 1.379533
C23 H28 1.081644
C24 H29 1.083180

Solvation input

CPCM Dielectric -0.06523515Eh

Parameters:
Epsilon 32.6130
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 1.5200
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -666.56018411 Eh
Nuclear Repulsion 862.21277021 Eh
Electronic Energy -1528.77295432 Eh
One Electron Energy -2622.16868245 Eh
Two Electron Energy 1093.39572813 Eh
Potential Energy -1332.34507695 Eh
Kinetic Energy 665.78489283 Eh
Virial Ratio 2.00116448
DLPNO-CCSD(T) CCSD Energy -669.15855234 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.27629798
T1 diagnostic 0.015479765

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.20058 16.56778 5.36720
y 8.35492 -5.41346 2.94146
z 3.57317 -3.01041 0.56276
μ [Debye] 15.62238

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.56018411 Eh
Final Single Point Energy -669.27629799
CPCM Dielectric -0.06523515 Eh
Nuclear Repulsion 862.21277021 Eh
DLPNO-CCSD(T) CCSD Energy -669.15855234 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.27629798

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