GENERAL INFO

Title: /ORCA_DLPNO/Tetrahydrofuran Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28114
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 1.331486
C1 O3 1.317399
C1 O2 1.209758
O3 H18 1.013031
O4 C5 1.466679
C5 C8 1.524844
C5 C7 1.524787
C5 C6 1.524084
C6 H9 1.092751
C6 H10 1.092719
C6 H11 1.092708
C7 H12 1.093405
C7 H14 1.093301
C7 H13 1.088979
C8 H15 1.093445
C8 H16 1.093360
C8 H17 1.089453
N19 C20 1.335590
N19 C24 1.335107
C20 C21 1.386833
C20 H25 1.084870
C21 C22 1.388691
C21 H26 1.082809
C22 C23 1.388964
C22 H27 1.084100
C23 C24 1.386474
C23 H28 1.082913
C24 H29 1.085121

Solvation input

CPCM Dielectric -0.01536210Eh

Parameters:
Epsilon 7.4257
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 -666.76421318 Eh
Nuclear Repulsion 880.04861805 Eh
Electronic Energy -1546.81283124 Eh
One Electron Energy -2657.39511421 Eh
Two Electron Energy 1110.58228297 Eh
Potential Energy -1332.78717892 Eh
Kinetic Energy 666.02296574 Eh
Virial Ratio 2.00111295
DLPNO-CCSD(T) CCSD Energy -669.32453707 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.4337965
T1 diagnostic 0.011756465

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.88774 -14.38907 -1.50133
y -6.87308 5.21605 -1.65704
z 0.74545 -0.58384 0.16161
μ [Debye] 5.69833

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.76421318 Eh
Final Single Point Energy -669.4337965
CPCM Dielectric -0.0153621 Eh
Nuclear Repulsion 880.04861805 Eh
DLPNO-CCSD(T) CCSD Energy -669.32453707 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.4337965

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