GENERAL INFO

Title: TMU_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292082
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 1.224944
C2 N6 1.371396
C2 N3 1.370882
N3 C4 1.449386
N3 C5 1.445491
C4 H9 1.093791
C4 H10 1.092055
C4 H11 1.086013
C5 H12 1.094794
C5 H14 1.090047
C5 H13 1.086742
N6 C7 1.449555
N6 C8 1.445760
C7 H16 1.094069
C7 H17 1.091885
C7 H15 1.086261
C8 H18 1.094650
C8 H20 1.090066
C8 H19 1.086870

Solvation input

CPCM Dielectric -0.01439470Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
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 -380.23906504 Eh
Nuclear Repulsion 417.06516596 Eh
Electronic Energy -797.30423101 Eh
One Electron Energy -1344.25843279 Eh
Two Electron Energy 546.95420179 Eh
Potential Energy -760.01872981 Eh
Kinetic Energy 379.77966477 Eh
Virial Ratio 2.00120965
DLPNO-CCSD(T) CCSD Energy -381.82530604 Eh
DLPNO-CCSD(T) CCSD(T) Energy -381.88986675
T1 diagnostic 0.011500423

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.70690 -0.46112 0.24579
y 5.86013 -3.85117 2.00896
z 1.20026 -0.78153 0.41873
μ [Debye] 5.25340

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -380.23906504 Eh
Final Single Point Energy -381.88986675
CPCM Dielectric -0.0143947 Eh
Nuclear Repulsion 417.06516596 Eh
DLPNO-CCSD(T) CCSD Energy -381.82530604 Eh
DLPNO-CCSD(T) CCSD(T) Energy -381.88986675

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