GENERAL INFO

Title: /PaperStructures/Solvation/dlpno/vacuum Hemiaminal
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23363
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 1.393241
C1 C2 1.388910
C1 H22 1.082414
C2 C3 1.395242
C2 H7 1.083165
C3 C16 1.522014
C3 C4 1.392498
C4 C5 1.393028
C4 H8 1.081179
C5 C6 1.390175
C5 H23 1.082494
C6 H9 1.082202
N10 C11 1.463092
N10 C16 1.427940
N10 H14 1.013405
C11 C19 1.532096
C11 H13 1.094190
C11 H12 1.093569
H15 O18 0.966375
C16 O18 1.446721
C16 H17 1.095139
C19 C24 1.528245
C19 H21 1.095597
C19 H20 1.090505
C24 C27 1.527099
C24 H25 1.094820
C24 H26 1.094775
C27 H30 1.092782
C27 H28 1.092713
C27 H29 1.091998

Total SCF energy

Value Units
Total Energy -555.94627653 Eh
Nuclear Repulsion 768.04086173 Eh
Electronic Energy -1323.98713825 Eh
One Electron Energy -2279.19229217 Eh
Two Electron Energy 955.20515392 Eh
Potential Energy -1111.15548694 Eh
Kinetic Energy 555.20921041 Eh
Virial Ratio 2.00132755
DLPNO-CCSD(T) CCSD Energy -558.28798836 Eh
DLPNO-CCSD(T) CCSD(T) Energy -558.38983182
T1 diagnostic 0.009211737

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.60288 18.79962 0.19674
y -0.56247 0.61546 0.05299
z -0.50434 0.75548 0.25114
μ [Debye] 0.82200

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -555.94627653 Eh
Final Single Point Energy -558.38983182
Nuclear Repulsion 768.04086173 Eh
DLPNO-CCSD(T) CCSD Energy -558.28798836 Eh
DLPNO-CCSD(T) CCSD(T) Energy -558.38983182

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