GENERAL INFO

Title: /PaperStructures/Solvation/dlpno/vacuum TS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23361
Program: Orca 4.0.1.2 - RELEASE
Author: Pérez-Soto, Raúl
Formula: C11H17NO
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 C6 1.390445
C1 C2 1.388023
C1 H22 1.081719
C2 C3 1.399975
C2 H7 1.082224
C3 C16 1.447925
C3 C4 1.402797
C4 C5 1.383396
C4 H8 1.080494
C5 C6 1.396022
C5 H23 1.081876
C6 H9 1.081928
N10 C11 1.460397
N10 C16 1.291309
N10 H14 1.021493
C11 C19 1.527088
C11 H13 1.092194
C11 H12 1.090236
H15 O18 0.965233
C16 H17 1.084505
C19 C24 1.527323
C19 H21 1.094084
C19 H20 1.090779
C24 C27 1.526971
C24 H25 1.094647
C24 H26 1.094239
C27 H29 1.092495
C27 H30 1.092320
C27 H28 1.091671

Total SCF energy

Value Units
Total Energy -555.84336838 Eh
Nuclear Repulsion 756.82805341 Eh
Electronic Energy -1312.67142179 Eh
One Electron Energy -2256.46937877 Eh
Two Electron Energy 943.79795697 Eh
Potential Energy -1111.02118421 Eh
Kinetic Energy 555.17781582 Eh
Virial Ratio 2.00119881
DLPNO-CCSD(T) CCSD Energy -558.18788838 Eh
DLPNO-CCSD(T) CCSD(T) Energy -558.29242148
T1 diagnostic 0.014893144

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.59222 18.74155 0.14933
y -1.84214 2.92517 1.08303
z 2.07452 -3.61374 -1.53922
μ [Debye] 4.79885

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -555.84336838 Eh
Final Single Point Energy -558.29242148
Nuclear Repulsion 756.82805341 Eh
DLPNO-CCSD(T) CCSD Energy -558.18788838 Eh
DLPNO-CCSD(T) CCSD(T) Energy -558.29242148

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