GENERAL INFO

Title: /ORCA_DLPNO/Dichloromethane Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28159
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 O4 1.331098
C1 O3 1.315946
C1 O2 1.210882
O3 H18 1.015578
O4 C5 1.467836
C5 C8 1.524706
C5 C7 1.524600
C5 C6 1.524042
C6 H9 1.092793
C6 H11 1.092747
C6 H10 1.092670
C7 H12 1.093424
C7 H14 1.093267
C7 H13 1.089101
C8 H15 1.093414
C8 H16 1.093298
C8 H17 1.089548
N19 C20 1.335771
N19 C24 1.335338
C20 C21 1.386723
C20 H25 1.084844
C21 C22 1.388908
C21 H26 1.082788
C22 C23 1.389114
C22 H27 1.084079
C23 C24 1.386473
C23 H28 1.082886
C24 H29 1.085061

Solvation input

CPCM Dielectric -0.01760868Eh

Parameters:
Epsilon 8.9300
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 2.1140
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -666.76577530 Eh
Nuclear Repulsion 880.32685646 Eh
Electronic Energy -1547.09263176 Eh
One Electron Energy -2657.98645896 Eh
Two Electron Energy 1110.89382720 Eh
Potential Energy -1332.78562696 Eh
Kinetic Energy 666.01985166 Eh
Virial Ratio 2.00111997
DLPNO-CCSD(T) CCSD Energy -669.32601977 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.435281
T1 diagnostic 0.011761735

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.86376 -14.38943 -1.52567
y -6.86843 5.15654 -1.71189
z 0.89877 -0.69694 0.20183
μ [Debye] 5.85108

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.7657753 Eh
Final Single Point Energy -669.43528099
CPCM Dielectric -0.01760868 Eh
Nuclear Repulsion 880.32685646 Eh
DLPNO-CCSD(T) CCSD Energy -669.32601977 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.435281

Report data Creative Commons License
This HTML file Creative Commons License