GENERAL INFO

Title: TMU_MeCN_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292211
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 1.226176
C2 N3 1.370463
C2 N6 1.369137
N3 C5 1.449918
N3 C4 1.445356
C4 H9 1.094786
C4 H11 1.090110
C4 H10 1.087019
C5 H14 1.093750
C5 H12 1.091760
C5 H13 1.086130
N6 C8 1.449997
N6 C7 1.445870
C7 H17 1.094750
C7 H16 1.089840
C7 H15 1.086881
C8 H20 1.093195
C8 H19 1.091930
C8 H18 1.086187

Solvation input

CPCM Dielectric -0.01649524Eh

Parameters:
Epsilon 36.6000
Refrac 1.3440
Epsilon function type CPCM

Radii (Å):
O 1.8240
C 2.0400
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -380.24042245 Eh
Nuclear Repulsion 417.11877433 Eh
Electronic Energy -797.35919678 Eh
One Electron Energy -1344.38933053 Eh
Two Electron Energy 547.03013375 Eh
Potential Energy -760.02143292 Eh
Kinetic Energy 379.78101048 Eh
Virial Ratio 2.00120968
DLPNO-CCSD(T) CCSD Energy -381.82654569 Eh
DLPNO-CCSD(T) CCSD(T) Energy -381.8910947
T1 diagnostic 0.011502953

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.08315 0.70889 -0.37426
y 2.98611 -1.92724 1.05888
z 5.11663 -3.29069 1.82594
μ [Debye] 5.44880

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -380.24042245 Eh
Final Single Point Energy -381.8910947
CPCM Dielectric -0.01649524 Eh
Nuclear Repulsion 417.11877433 Eh
DLPNO-CCSD(T) CCSD Energy -381.82654569 Eh
DLPNO-CCSD(T) CCSD(T) Energy -381.8910947

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