GENERAL INFO

Title: /SupportingStructures/Benchmark/dlpno_ccpVDZ Imine
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23242
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 1.402232
C1 C2 1.397969
C1 H7 1.086444
C2 C3 1.397614
C2 H23 1.086369
C3 C4 1.405195
C3 H8 1.087451
C4 C10 1.475599
C4 C5 1.407653
C5 C6 1.393871
C5 H9 1.085431
C6 H22 1.086507
C10 N12 1.277119
C10 H11 1.101509
N12 C13 1.457792
C13 C14 1.534821
C13 H18 1.103202
C13 H17 1.098394
C14 C19 1.533554
C14 H15 1.098838
C14 H16 1.098103
C19 C24 1.531988
C19 H20 1.098847
C19 H21 1.098824
C24 H25 1.097162
C24 H27 1.097087
C24 H26 1.096292

Solvation input

CPCM Dielectric -0.01193272Eh

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 -479.78193106 Eh
Nuclear Repulsion 617.97583347 Eh
Electronic Energy -1097.75776453 Eh
One Electron Energy -1874.25942810 Eh
Two Electron Energy 776.50166357 Eh
Potential Energy -958.85857319 Eh
Kinetic Energy 479.07664212 Eh
Virial Ratio 2.00147218
DLPNO-CCSD(T) CCSD Energy -481.51526861 Eh
DLPNO-CCSD(T) CCSD(T) Energy -481.57921209
T1 diagnostic 0.009497463

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.51677 -12.08209 -0.56532
y 13.87690 -13.60951 0.26739
z 5.38116 -5.10551 0.27565
μ [Debye] 1.73713

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -479.78193106 Eh
Final Single Point Energy -481.57921209
CPCM Dielectric -0.01193272 Eh
Nuclear Repulsion 617.97583347 Eh
DLPNO-CCSD(T) CCSD Energy -481.51526861 Eh
DLPNO-CCSD(T) CCSD(T) Energy -481.57921209

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