GENERAL INFO

Title: /ORCA_DLPNO/NitroBenzene Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28132
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 1.330978
C1 O3 1.315979
C1 O2 1.210823
O3 H18 1.015779
O4 C5 1.468419
C5 C8 1.524450
C5 C7 1.524396
C5 C6 1.523753
C6 H9 1.092871
C6 H11 1.092833
C6 H10 1.092603
C7 H12 1.093483
C7 H14 1.093194
C7 H13 1.089095
C8 H15 1.093508
C8 H16 1.093270
C8 H17 1.089542
N19 C20 1.335899
N19 C24 1.335495
C20 C21 1.386705
C20 H25 1.084896
C21 C22 1.389061
C21 H26 1.082782
C22 C23 1.389144
C22 H27 1.084035
C23 C24 1.386627
C23 H28 1.082822
C24 H29 1.085018

Solvation input

CPCM Dielectric -0.01812661Eh

Parameters:
Epsilon 34.8090
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 -666.76555565 Eh
Nuclear Repulsion 880.23777226 Eh
Electronic Energy -1547.00332791 Eh
One Electron Energy -2657.85399907 Eh
Two Electron Energy 1110.85067116 Eh
Potential Energy -1332.78611286 Eh
Kinetic Energy 666.02055722 Eh
Virial Ratio 2.00111858
DLPNO-CCSD(T) CCSD Energy -669.32630984 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.43557555
T1 diagnostic 0.011759353

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.85783 -14.40792 -1.55009
y -6.91600 5.17333 -1.74268
z 0.79528 -0.61527 0.18001
μ [Debye] 5.94590

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.76555565 Eh
Final Single Point Energy -669.43557555
CPCM Dielectric -0.01812661 Eh
Nuclear Repulsion 880.23777226 Eh
DLPNO-CCSD(T) CCSD Energy -669.32630984 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.43557555

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