GENERAL INFO

Title: /SupportingStructures/Benchmark/dlpno_ccpVQZ NButylamine
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23225
Program: Orca 4.0.1.2 - RELEASE
Author: Pérez-Soto, Raúl
Formula: C4H11N
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 C4 1.533409
C1 C13 1.532172
C1 H2 1.099105
C1 H3 1.099006
C4 C7 1.529288
C4 H5 1.100586
C4 H6 1.098716
C7 N10 1.474141
C7 H8 1.103464
C7 H9 1.097257
N10 H12 1.019081
N10 H11 1.018137
C13 H14 1.097454
C13 H16 1.097385
C13 H15 1.096506

Solvation input

CPCM Dielectric -0.00831747Eh

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 -212.42256222 Eh
Nuclear Repulsion 185.00755566 Eh
Electronic Energy -397.43011788 Eh
One Electron Energy -652.75889536 Eh
Two Electron Energy 255.32877748 Eh
Potential Energy -424.49872444 Eh
Kinetic Energy 212.07616222 Eh
Virial Ratio 2.00163338
DLPNO-CCSD(T) CCSD Energy -213.45001588 Eh
DLPNO-CCSD(T) CCSD(T) Energy -213.48942507
T1 diagnostic 0.008119907

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.03189 2.35128 0.31939
y -0.20758 0.47272 0.26513
z -2.02340 1.46469 -0.55871
μ [Debye] 1.76917

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -212.42256222 Eh
Final Single Point Energy -213.48942507
CPCM Dielectric -0.00831747 Eh
Nuclear Repulsion 185.00755566 Eh
DLPNO-CCSD(T) CCSD Energy -213.45001588 Eh
DLPNO-CCSD(T) CCSD(T) Energy -213.48942507

Report data Creative Commons License
This HTML file Creative Commons License