GENERAL INFO

Title: /housane_references REF10_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479092
Program: Orca 6.1.0 - RELEASE
Author: Hölter, Niklas
Formula: C9H12N2O4
Calculation type: Single point
Method: DFT ( M062X )

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 1.204583
C2 C3 1.502206
C2 O14 1.331155
C3 C13 1.559144
C3 C7 1.514826
C3 C4 1.547389
C4 N5 1.489242
C4 C8 1.510984
C4 C12 1.533994
N5 N6 1.225006
N6 C7 1.481040
C7 H17 1.089721
C7 H16 1.091412
C8 O9 1.319950
C8 O11 1.205433
O9 C10 1.436871
C10 H20 1.088233
C10 H19 1.084599
C10 H18 1.088148
C12 C13 1.546390
C12 H22 1.087763
C12 H21 1.088032
C13 H23 1.086211
C13 H24 1.088480
O14 C15 1.432943
C15 H26 1.088213
C15 H27 1.088969
C15 H25 1.085011

Solvation input

CPCM Dielectric -0.02303360983397Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
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 -760.60533539701760 Eh
Nuclear Repulsion 1099.79488085471689 Eh
Electronic Energy -1860.37716749242554 Eh
One Electron Energy -3220.68581642052413 Eh
Two Electron Energy 1360.30864892809859 Eh
Potential Energy -1518.31154014348158 Eh
Kinetic Energy 757.70620474646398 Eh
Virial Ratio 2.00382619362544

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -1.613748291 0.898525756 -0.715222535
y -8.307328577 6.001973489 -2.305355089
z -1.137382414 1.457677201 0.320294787
μ [Debye] 6.189053232

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -760.6053354 Eh
Dispersion correction -0.00144394 Eh
Final Single Point Energy -760.60677934 Eh
CPCM Dielectric -0.02303361 Eh
Nuclear Repulsion 1099.79488085 Eh

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