GENERAL INFO

Title: /ORCA_DLPNO/DiMethylSulfoxide Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28156
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 1.331114
C1 O3 1.316063
C1 O2 1.210974
O3 H18 1.015847
O4 C5 1.468720
C5 C7 1.524233
C5 C8 1.524214
C5 C6 1.523538
C6 H9 1.092893
C6 H11 1.092866
C6 H10 1.092604
C7 H12 1.093465
C7 H14 1.093199
C7 H13 1.089029
C8 H15 1.093545
C8 H16 1.093315
C8 H17 1.089485
N19 C20 1.335909
N19 C24 1.335549
C20 C21 1.386572
C20 H25 1.084868
C21 C22 1.388865
C21 H26 1.082822
C22 C23 1.388986
C22 H27 1.084081
C23 C24 1.386500
C23 H28 1.082860
C24 H29 1.085057

Solvation input

CPCM Dielectric -0.01835010Eh

Parameters:
Epsilon 46.8260
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 -666.76190699 Eh
Nuclear Repulsion 880.12157332 Eh
Electronic Energy -1546.88348031 Eh
One Electron Energy -2657.62693166 Eh
Two Electron Energy 1110.74345135 Eh
Potential Energy -1332.78242258 Eh
Kinetic Energy 666.02051559 Eh
Virial Ratio 2.00111317
DLPNO-CCSD(T) CCSD Energy -669.32643206 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.43569284
T1 diagnostic 0.011759342

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.86156 -14.41662 -1.55506
y -6.94156 5.18797 -1.75359
z 0.71096 -0.54791 0.16306
μ [Debye] 5.97180

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.76190699 Eh
Final Single Point Energy -669.43569284
CPCM Dielectric -0.0183501 Eh
Nuclear Repulsion 880.12157332 Eh
DLPNO-CCSD(T) CCSD Energy -669.32643206 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.43569284

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