GENERAL INFO

Title: /ORCA_DLPNO/Butanone Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28177
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 1.331297
C1 O3 1.316401
C1 O2 1.210574
O3 H18 1.014993
O4 C5 1.468003
C5 C8 1.524663
C5 C7 1.524652
C5 C6 1.523969
C6 H9 1.092878
C6 H11 1.092833
C6 H10 1.092669
C7 H12 1.093491
C7 H14 1.093264
C7 H13 1.089060
C8 H15 1.093526
C8 H16 1.093333
C8 H17 1.089540
N19 C20 1.335896
N19 C24 1.335477
C20 C21 1.386759
C20 H25 1.084937
C21 C22 1.388998
C21 H26 1.082852
C22 C23 1.389092
C22 H27 1.084126
C23 C24 1.386599
C23 H28 1.082919
C24 H29 1.085108

Solvation input

CPCM Dielectric -0.01744332Eh

Parameters:
Epsilon 18.2460
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 -666.76608450 Eh
Nuclear Repulsion 880.04594466 Eh
Electronic Energy -1546.81202916 Eh
One Electron Energy -2657.44916970 Eh
Two Electron Energy 1110.63714055 Eh
Potential Energy -1332.78346618 Eh
Kinetic Energy 666.01738168 Eh
Virial Ratio 2.00112415
DLPNO-CCSD(T) CCSD Energy -669.32587175 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.43514064
T1 diagnostic 0.011758005

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.86071 -14.40192 -1.54121
y -6.92090 5.19742 -1.72349
z 0.79502 -0.61583 0.17919
μ [Debye] 5.89448

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.7660845 Eh
Final Single Point Energy -669.43514064
CPCM Dielectric -0.01744332 Eh
Nuclear Repulsion 880.04594466 Eh
DLPNO-CCSD(T) CCSD Energy -669.32587175 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.43514064

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