GENERAL INFO

Title: /ORCA_DLPNO/FormicAcid Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28147
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 1.328998
C1 O3 1.306930
C1 O2 1.218465
O3 H18 1.033772
O4 C5 1.474674
C5 C8 1.522990
C5 C7 1.522951
C5 C6 1.522610
C6 H11 1.093149
C6 H9 1.093067
C6 H10 1.092426
C7 H12 1.093330
C7 H14 1.093069
C7 H13 1.089862
C8 H15 1.093425
C8 H16 1.093171
C8 H17 1.089590
N19 C20 1.336422
N19 C24 1.336224
C20 C21 1.385438
C20 H25 1.084678
C21 C22 1.388826
C21 H26 1.082797
C22 C23 1.388848
C22 H27 1.084180
C23 C24 1.385544
C23 H28 1.082818
C24 H29 1.084973

Solvation input

CPCM Dielectric -0.03174223Eh

Parameters:
Epsilon 51.1000
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 1.5200
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -666.75407706 Eh
Nuclear Repulsion 880.88939440 Eh
Electronic Energy -1547.64347146 Eh
One Electron Energy -2659.32720326 Eh
Two Electron Energy 1111.68373180 Eh
Potential Energy -1332.77029519 Eh
Kinetic Energy 666.01621813 Eh
Virial Ratio 2.00110787
DLPNO-CCSD(T) CCSD Energy -669.33348499 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.44254434
T1 diagnostic 0.011783363

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.74601 -14.41382 -1.66781
y -7.01401 4.92996 -2.08405
z 0.93847 -0.65136 0.28712
μ [Debye] 6.82381

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.75407706 Eh
Final Single Point Energy -669.44254434
CPCM Dielectric -0.03174223 Eh
Nuclear Repulsion 880.8893944 Eh
DLPNO-CCSD(T) CCSD Energy -669.33348499 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.44254434

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