GENERAL INFO

Title: /ORCA_DLPNO/Acetone Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28189
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 1.331157
C1 O3 1.315881
C1 O2 1.211033
O3 H18 1.016016
O4 C5 1.468512
C5 C7 1.524538
C5 C8 1.524531
C5 C6 1.523865
C6 H9 1.092887
C6 H11 1.092852
C6 H10 1.092646
C7 H12 1.093486
C7 H14 1.093244
C7 H13 1.089103
C8 H15 1.093525
C8 H16 1.093321
C8 H17 1.089555
N19 C20 1.335957
N19 C24 1.335561
C20 C21 1.386689
C20 H25 1.084935
C21 C22 1.389012
C21 H26 1.082853
C22 C23 1.389104
C22 H27 1.084129
C23 C24 1.386550
C23 H28 1.082917
C24 H29 1.085098

Solvation input

CPCM Dielectric -0.01830997Eh

Parameters:
Epsilon 20.4930
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 2.2220
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -666.76570990 Eh
Nuclear Repulsion 880.15874402 Eh
Electronic Energy -1546.92445392 Eh
One Electron Energy -2657.68885611 Eh
Two Electron Energy 1110.76440219 Eh
Potential Energy -1332.78239205 Eh
Kinetic Energy 666.01668214 Eh
Virial Ratio 2.00112464
DLPNO-CCSD(T) CCSD Energy -669.32644062 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.43570361
T1 diagnostic 0.011760619

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.85591 -14.40254 -1.54663
y -6.92090 5.17670 -1.74421
z 0.80349 -0.61851 0.18498
μ [Debye] 5.94396

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.7657099 Eh
Final Single Point Energy -669.43570361
CPCM Dielectric -0.01830997 Eh
Nuclear Repulsion 880.15874402 Eh
DLPNO-CCSD(T) CCSD Energy -669.32644062 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.43570361

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