GENERAL INFO

Title: E067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200286
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C5H11NO2
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
C1 C8 1.499435
C1 O3 1.341320
C1 O2 1.211375
O3 C4 1.423625
C4 H5 1.098391
C4 H6 1.098293
C4 H7 1.094206
C8 C11 1.520322
C8 H10 1.103170
C8 H9 1.101897
C11 C13 1.514842
C11 N17 1.460845
C11 H12 1.112359
C13 H15 1.100826
C13 H16 1.099859
C13 H14 1.099040
N17 H19 1.019902
N17 H18 1.019895

Solvation input

CPCM Dielectric -0.01100063Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -402.37865053 Eh
Nuclear Repulsion 397.32559554 Eh
Electronic Energy -799.70424606 Eh
One Electron Energy -1334.32998140 Eh
Two Electron Energy 534.62573533 Eh
Potential Energy -803.48631765 Eh
Kinetic Energy 401.10766713 Eh
Virial Ratio 2.00316868

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.18733 -5.38723 -0.19990
y -1.93596 1.35641 -0.57955
z 0.04549 0.31985 0.36534
μ [Debye] 1.81397

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -402.37865053 Eh
Final Single Point Energy -402.37865053
CPCM Dielectric -0.01100063 Eh
Nuclear Repulsion 397.32559554 Eh

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