GENERAL INFO

Title: /ORCA_DLPNO/Dibutylether Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28164
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 1.354963
C1 O2 1.190260
C1 H18 1.102421
O3 O4 1.421762
O4 C5 1.451602
C5 C7 1.524418
C5 C8 1.524039
C5 C6 1.523712
C6 H9 1.092501
C6 H10 1.092384
C6 H11 1.092317
C7 H14 1.093169
C7 H12 1.092614
C7 H13 1.091950
C8 H17 1.093109
C8 H16 1.093078
C8 H15 1.091359
N19 C24 1.333959
N19 C20 1.333445
C20 C21 1.388936
C20 H25 1.086091
C21 C22 1.388069
C21 H26 1.083324
C22 C23 1.388225
C22 H27 1.084254
C23 C24 1.388656
C23 H28 1.083372
C24 H29 1.086341

Solvation input

CPCM Dielectric -0.01087292Eh

Parameters:
Epsilon 3.0473
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 -666.62325578 Eh
Nuclear Repulsion 876.42390312 Eh
Electronic Energy -1543.04715890 Eh
One Electron Energy -2649.39312932 Eh
Two Electron Energy 1106.34597041 Eh
Potential Energy -1332.49805489 Eh
Kinetic Energy 665.87479910 Eh
Virial Ratio 2.00112402
DLPNO-CCSD(T) CCSD Energy -669.19181916 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.30335587
T1 diagnostic 0.012283597

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.05786 -9.35757 -1.29971
y -10.63886 8.81086 -1.82801
z 4.82769 -4.26941 0.55827
μ [Debye] 5.87508

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.62325578 Eh
Final Single Point Energy -669.30335587
CPCM Dielectric -0.01087292 Eh
Nuclear Repulsion 876.42390312 Eh
DLPNO-CCSD(T) CCSD Energy -669.19181916 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.30335587

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