GENERAL INFO

Title: /ORCA_DLPNO/Chlorobenzene Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28171
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 1.331334
C1 O3 1.317766
C1 O2 1.209379
O3 H18 1.012148
O4 C5 1.466110
C5 C8 1.525034
C5 C7 1.524876
C5 C6 1.524242
C6 H10 1.092726
C6 H9 1.092682
C6 H11 1.092631
C7 H12 1.093373
C7 H14 1.093312
C7 H13 1.088983
C8 H15 1.093381
C8 H16 1.093330
C8 H17 1.089455
N19 C20 1.335483
N19 C24 1.334937
C20 C21 1.386909
C20 H25 1.084876
C21 C22 1.388658
C21 H26 1.082751
C22 C23 1.388999
C22 H27 1.084033
C23 C24 1.386557
C23 H28 1.082881
C24 H29 1.085068

Solvation input

CPCM Dielectric -0.01432317Eh

Parameters:
Epsilon 5.6968
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 -666.76541599 Eh
Nuclear Repulsion 880.18684785 Eh
Electronic Energy -1546.95226384 Eh
One Electron Energy -2657.64297305 Eh
Two Electron Energy 1110.69070921 Eh
Potential Energy -1332.79138236 Eh
Kinetic Energy 666.02596636 Eh
Virial Ratio 2.00111024
DLPNO-CCSD(T) CCSD Energy -669.32385303 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.43311387
T1 diagnostic 0.011754228

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.90446 -14.38024 -1.47578
y -6.81714 5.19883 -1.61831
z 0.82546 -0.65108 0.17438
μ [Debye] 5.58458

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.76541599 Eh
Final Single Point Energy -669.43311387
CPCM Dielectric -0.01432317 Eh
Nuclear Repulsion 880.18684785 Eh
DLPNO-CCSD(T) CCSD Energy -669.32385303 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.43311387

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