GENERAL INFO

Title: /ORCA_DLPNO/p_Xylene Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28120
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 1.331795
C1 O3 1.320208
C1 O2 1.207637
O3 H18 1.007834
O4 C5 1.463271
C5 C8 1.525406
C5 C7 1.525318
C5 C6 1.524536
C6 H10 1.092840
C6 H9 1.092431
C6 H11 1.092395
C7 H14 1.093394
C7 H12 1.093267
C7 H13 1.088823
C8 H16 1.093418
C8 H15 1.093228
C8 H17 1.089240
N19 C20 1.335038
N19 C24 1.333964
C20 C21 1.387191
C20 H25 1.085022
C21 C22 1.388017
C21 H26 1.082737
C22 C23 1.388845
C22 H27 1.084066
C23 C24 1.386225
C23 H28 1.082918
C24 H29 1.085199

Solvation input

CPCM Dielectric -0.00868759Eh

Parameters:
Epsilon 2.2705
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 -666.76156170 Eh
Nuclear Repulsion 880.33549709 Eh
Electronic Energy -1547.09705879 Eh
One Electron Energy -2657.77421423 Eh
Two Electron Energy 1110.67715544 Eh
Potential Energy -1332.79648715 Eh
Kinetic Energy 666.03492545 Eh
Virial Ratio 2.00109099
DLPNO-CCSD(T) CCSD Energy -669.31983796 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.42911629
T1 diagnostic 0.011749984

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.99354 -14.36118 -1.36764
y -6.69178 5.25080 -1.44098
z 0.53247 -0.43316 0.09930
μ [Debye] 5.05602

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.7615617 Eh
Final Single Point Energy -669.42911629
CPCM Dielectric -0.00868759 Eh
Nuclear Repulsion 880.33549709 Eh
DLPNO-CCSD(T) CCSD Energy -669.31983796 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.42911629

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