GENERAL INFO

Title: /ORCA_DLPNO/Water Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28110
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 1.347434
C1 O2 1.196361
C1 H18 1.095317
O3 O4 1.423563
O4 C5 1.463242
C5 C6 1.522354
C5 C7 1.521548
C5 C8 1.521184
C6 H11 1.092554
C6 H9 1.092214
C6 H10 1.091963
C7 H12 1.092687
C7 H14 1.092488
C7 H13 1.091317
C8 H16 1.092596
C8 H15 1.091992
C8 H17 1.090765
N19 C20 1.336977
N19 C24 1.336863
C20 C21 1.388320
C20 H25 1.085598
C21 C22 1.388390
C21 H26 1.083060
C22 C23 1.388345
C22 H27 1.083841
C23 C24 1.388515
C23 H28 1.082978
C24 H29 1.085658

Solvation input

CPCM Dielectric -0.03155502Eh

Parameters:
Epsilon 78.3550
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 -666.61767437 Eh
Nuclear Repulsion 930.99261748 Eh
Electronic Energy -1597.61029185 Eh
One Electron Energy -2758.75318116 Eh
Two Electron Energy 1161.14288931 Eh
Potential Energy -1332.49729736 Eh
Kinetic Energy 665.87962299 Eh
Virial Ratio 2.00110839
DLPNO-CCSD(T) CCSD Energy -669.20484956 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.31649434
T1 diagnostic 0.012313406

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.79136 -4.69125 -0.89990
y -12.94930 10.52891 -2.42039
z 1.98790 -2.38104 -0.39313
μ [Debye] 6.63922

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.61767437 Eh
Final Single Point Energy -669.31649434
CPCM Dielectric -0.03155502 Eh
Nuclear Repulsion 930.99261748 Eh
DLPNO-CCSD(T) CCSD Energy -669.20484956 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.31649434

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