GENERAL INFO

Title: TMU_gas_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292144
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C5H12N2O
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
O1 C2 1.214277
C2 N6 1.381648
C2 N3 1.378183
N3 C4 1.445676
N3 C5 1.443717
C4 H9 1.094918
C4 H11 1.093217
C4 H10 1.086240
C5 H13 1.094863
C5 H12 1.091134
C5 H14 1.086001
N6 C8 1.446724
N6 C7 1.444790
C7 H16 1.094806
C7 H17 1.090806
C7 H15 1.086323
C8 H19 1.095571
C8 H18 1.092565
C8 H20 1.085925

Total SCF energy

Value Units
Total Energy -380.22800457 Eh
Nuclear Repulsion 417.35886248 Eh
Electronic Energy -797.58686705 Eh
One Electron Energy -1344.66538484 Eh
Two Electron Energy 547.07851778 Eh
Potential Energy -760.03043842 Eh
Kinetic Energy 379.80243385 Eh
Virial Ratio 2.00112051
DLPNO-CCSD(T) CCSD Energy -381.81521832 Eh
DLPNO-CCSD(T) CCSD(T) Energy -381.87988286
T1 diagnostic 0.011455903

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.77517 0.59896 -0.17621
y -4.03688 3.02531 -1.01157
z 4.13916 -3.11478 1.02438
μ [Debye] 3.68665

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -380.22800457 Eh
Nuclear Repulsion 417.35886248 Eh
DLPNO-CCSD(T) CCSD Energy -381.81521832 Eh
DLPNO-CCSD(T) CCSD(T) Energy -381.87988286

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