GENERAL INFO

Title: E009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200343
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C6H13NO2
Calculation type: Single point
Method: DFT ( wB97M-V )

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 C8 1.430578
O1 C2 1.345516
C2 C4 1.492141
C2 O3 1.208435
C4 H6 1.098188
C4 H5 1.097839
C4 H7 1.093939
C8 C11 1.509605
C8 H9 1.102310
C8 H10 1.100921
C11 N14 1.447754
C11 H12 1.115463
C11 H13 1.101626
N14 C19 1.445215
N14 C15 1.443387
C15 H18 1.112890
C15 H17 1.099641
C15 H16 1.099625
C19 H21 1.113130
C19 H22 1.099138
C19 H20 1.098784

Solvation input

CPCM Dielectric -0.00959268Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
O 2.2940
C 1.8500
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -441.66285949 Eh
Nuclear Repulsion 469.12394911 Eh
Electronic Energy -910.78680860 Eh
One Electron Energy -1529.34791785 Eh
Two Electron Energy 618.56110924 Eh
Potential Energy -881.89580500 Eh
Kinetic Energy 440.23294551 Eh
Virial Ratio 2.00324808

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.63236 -9.21129 0.42107
y -2.63060 1.68586 -0.94474
z 2.28539 -1.74582 0.53957
μ [Debye] 2.96528

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -441.66285949 Eh
Final Single Point Energy -441.66285949
CPCM Dielectric -0.00959268 Eh
Nuclear Repulsion 469.12394911 Eh

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