GENERAL INFO

Title: /ORCA_DLPNO/Toluene Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28111
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 1.331752
C1 O3 1.320078
C1 O2 1.207746
O3 H18 1.008050
O4 C5 1.463519
C5 C8 1.525395
C5 C7 1.525271
C5 C6 1.524533
C6 H10 1.092848
C6 H9 1.092457
C6 H11 1.092406
C7 H14 1.093410
C7 H12 1.093273
C7 H13 1.088826
C8 H16 1.093415
C8 H15 1.093238
C8 H17 1.089276
N19 C20 1.335050
N19 C24 1.334031
C20 C21 1.387190
C20 H25 1.085011
C21 C22 1.388055
C21 H26 1.082741
C22 C23 1.388866
C22 H27 1.084069
C23 C24 1.386256
C23 H28 1.082924
C24 H29 1.085198

Solvation input

CPCM Dielectric -0.00905454Eh

Parameters:
Epsilon 2.3741
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 -666.76225031 Eh
Nuclear Repulsion 880.30216405 Eh
Electronic Energy -1547.06441437 Eh
One Electron Energy -2657.71860545 Eh
Two Electron Energy 1110.65419108 Eh
Potential Energy -1332.79620132 Eh
Kinetic Energy 666.03395101 Eh
Virial Ratio 2.00109349
DLPNO-CCSD(T) CCSD Energy -669.32011566 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.42939568
T1 diagnostic 0.011751289

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.98567 -14.36027 -1.37460
y -6.69943 5.24710 -1.45233
z 0.59739 -0.48563 0.11176
μ [Debye] 5.09076

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.76225031 Eh
Final Single Point Energy -669.42939568
CPCM Dielectric -0.00905454 Eh
Nuclear Repulsion 880.30216405 Eh
DLPNO-CCSD(T) CCSD Energy -669.32011566 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.42939568

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