GENERAL INFO

Title: /ORCA_DLPNO/Benzene Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28183
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 1.331775
C1 O3 1.320241
C1 O2 1.207635
O3 H18 1.007743
O4 C5 1.463365
C5 C8 1.525431
C5 C7 1.525299
C5 C6 1.524573
C6 H10 1.092865
C6 H9 1.092452
C6 H11 1.092397
C7 H14 1.093430
C7 H12 1.093273
C7 H13 1.088814
C8 H16 1.093424
C8 H15 1.093236
C8 H17 1.089275
N19 C20 1.335024
N19 C24 1.333972
C20 C21 1.387217
C20 H25 1.085028
C21 C22 1.388029
C21 H26 1.082748
C22 C23 1.388864
C22 H27 1.084079
C23 C24 1.386243
C23 H28 1.082934
C24 H29 1.085217

Solvation input

CPCM Dielectric -0.00869053Eh

Parameters:
Epsilon 2.2706
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 -666.76245736 Eh
Nuclear Repulsion 880.28435567 Eh
Electronic Energy -1547.04681303 Eh
One Electron Energy -2657.67171434 Eh
Two Electron Energy 1110.62490131 Eh
Potential Energy -1332.79640554 Eh
Kinetic Energy 666.03394818 Eh
Virial Ratio 2.00109380
DLPNO-CCSD(T) CCSD Energy -669.31983882 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.42911742
T1 diagnostic 0.011749899

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.99095 -14.35846 -1.36751
y -6.69086 5.24983 -1.44103
z 0.60710 -0.49477 0.11234
μ [Debye] 5.05766

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.76245736 Eh
Final Single Point Energy -669.42911741
CPCM Dielectric -0.00869053 Eh
Nuclear Repulsion 880.28435567 Eh
DLPNO-CCSD(T) CCSD Energy -669.31983882 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.42911742

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