GENERAL INFO

Title: Me4N_ACN_1a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216793
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C6H15N2
Calculation type: Single point
Method: DLPNO-CCSD(T) TightPNO

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 C10 1.493355
N1 C14 1.493330
N1 C2 1.493278
N1 C6 1.489147
C2 H5 1.087344
C2 H4 1.087318
C2 H3 1.087032
C6 H8 1.087274
C6 H9 1.087265
C6 H7 1.087239
C10 H11 1.087336
C10 H12 1.087315
C10 H13 1.087046
C14 H15 1.087341
C14 H16 1.087329
C14 H17 1.087021
C18 C19 1.453290
C18 N23 1.146695
C19 H20 1.088609
C19 H21 1.088607
C19 H22 1.088593

Total SCF energy

Value Units
Total Energy -344.76756137 Eh
Nuclear Repulsion 377.14802517 Eh
Electronic Energy -721.91558654 Eh
One Electron Energy -1202.15717618 Eh
Two Electron Energy 480.24158964 Eh
Potential Energy -689.17335375 Eh
Kinetic Energy 344.40579238 Eh
Virial Ratio 2.00105041
DLPNO-CCSD(T) CCSD Energy -346.27796303 Eh
DLPNO-CCSD(T) CCSD(T) Energy -346.3372955
T1 diagnostic 0.009736540

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.82996 5.03996 -0.78999
y -2.14571 1.84477 -0.30094
z 0.00367 -0.00299 0.00069
μ [Debye] 2.14877

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -344.76756137 Eh
Nuclear Repulsion 377.14802517 Eh
DLPNO-CCSD(T) CCSD Energy -346.27796303 Eh
DLPNO-CCSD(T) CCSD(T) Energy -346.3372955

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