GENERAL INFO

Title: /ORCA_DLPNO/Dibutylether Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28162
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 1.331735
C1 O3 1.319295
C1 O2 1.208373
O3 H18 1.009334
O4 C5 1.464347
C5 C8 1.525226
C5 C7 1.525109
C5 C6 1.524375
C6 H10 1.092811
C6 H9 1.092532
C6 H11 1.092493
C7 H14 1.093382
C7 H12 1.093299
C7 H13 1.088855
C8 H16 1.093412
C8 H15 1.093302
C8 H17 1.089299
N19 C20 1.335192
N19 C24 1.334396
C20 C21 1.387006
C20 H25 1.084923
C21 C22 1.388141
C21 H26 1.082778
C22 C23 1.388773
C22 H27 1.084095
C23 C24 1.386317
C23 H28 1.082954
C24 H29 1.085179

Solvation input

CPCM Dielectric -0.01091781Eh

Parameters:
Epsilon 3.0473
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 -666.76158686 Eh
Nuclear Repulsion 880.20791486 Eh
Electronic Energy -1546.96950172 Eh
One Electron Energy -2657.58581454 Eh
Two Electron Energy 1110.61631281 Eh
Potential Energy -1332.79309011 Eh
Kinetic Energy 666.03150325 Eh
Virial Ratio 2.00109617
DLPNO-CCSD(T) CCSD Energy -669.32148722 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.43076141
T1 diagnostic 0.011755551

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.96657 -14.37555 -1.40898
y -6.74327 5.23235 -1.51092
z 0.59741 -0.48029 0.11712
μ [Debye] 5.25962

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.76158686 Eh
Final Single Point Energy -669.43076141
CPCM Dielectric -0.01091781 Eh
Nuclear Repulsion 880.20791486 Eh
DLPNO-CCSD(T) CCSD Energy -669.32148722 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.43076141

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