GENERAL INFO

Title: /PaperStructures/Solvation/dlpno/solution Imine
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23352
Program: Orca 4.0.1.2 - RELEASE
Author: Pérez-Soto, Raúl
Formula: C11H15N
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 1.394859
C1 C2 1.390289
C1 H7 1.082090
C2 C3 1.390279
C2 H23 1.082018
C3 C4 1.397727
C3 H8 1.083149
C4 C10 1.471450
C4 C5 1.400541
C5 C6 1.386072
C5 H9 1.081151
C6 H22 1.082171
C10 N12 1.268000
C10 H11 1.097761
N12 C13 1.452815
C13 C14 1.529690
C13 H18 1.098898
C13 H17 1.094198
C14 C19 1.528156
C14 H15 1.094344
C14 H16 1.093496
C19 C24 1.526760
C19 H20 1.094229
C19 H21 1.094199
C24 H25 1.092696
C24 H27 1.092618
C24 H26 1.091810

Solvation input

CPCM Dielectric -0.01234339Eh

Parameters:
Epsilon 8.9300
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -479.90559335 Eh
Nuclear Repulsion 620.71501795 Eh
Electronic Energy -1100.62061130 Eh
One Electron Energy -1879.99093087 Eh
Two Electron Energy 779.37031956 Eh
Potential Energy -959.19200896 Eh
Kinetic Energy 479.28641561 Eh
Virial Ratio 2.00129187
DLPNO-CCSD(T) CCSD Energy -481.96201377 Eh
DLPNO-CCSD(T) CCSD(T) Energy -482.05641379
T1 diagnostic 0.009743551

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.49765 -12.13487 -0.63722
y 13.79798 -13.52079 0.27720
z 5.35388 -5.05596 0.29792
μ [Debye] 1.92177

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -479.90559335 Eh
Final Single Point Energy -482.05641379
CPCM Dielectric -0.01234339 Eh
Nuclear Repulsion 620.71501795 Eh
DLPNO-CCSD(T) CCSD Energy -481.96201377 Eh
DLPNO-CCSD(T) CCSD(T) Energy -482.05641379

Report data Creative Commons License
This HTML file Creative Commons License