GENERAL INFO

Title: 13DNG_NO3_C04_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313966
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C3H6N3O10
Calculation type: Geometry optimization Minimum
Method: ( Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
O1 C10 1.400329
O1 H18 0.991827
O2 C11 1.452308
O2 N8 1.369727
O3 C12 1.455425
O3 N9 1.368303
O4 N8 1.205099
O5 N9 1.202686
O6 N8 1.198688
O7 N9 1.200721
C10 C11 1.530035
C10 C12 1.529811
C10 H13 1.092930
C11 H15 1.089360
C11 H14 1.088085
C12 H17 1.088994
C12 H16 1.088967
O19 N22 1.249835
O20 N22 1.265136
O21 N22 1.227627

Total SCF energy

Value Units
Total Energy -1034.74135413 Eh
Nuclear Repulsion 1213.11918306 Eh
Electronic Energy -2247.86053719 Eh
One Electron Energy -3846.40444887 Eh
Two Electron Energy 1598.54391168 Eh
Potential Energy -2065.96191647 Eh
Kinetic Energy 1031.22056234 Eh
Virial Ratio 2.00341420
Dispersion correction -0.034639254 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -4.33780 5.54330 1.20550
y -3.56348 4.09083 0.52736
z -1.50033 -0.89826 -2.39859
μ [Debye] 6.95384

Quadrupole moment

NUC ELEC TOTAL
xx 1175.85461 -1267.20260 -0.58895
yy -0.30655 .74777 1285.13104
zz -1365.72173 0.49052 0.59975
xy 0.63221 1546.33090 -1648.38785
xz 0.64 -0.73 0.20
yz 287.08720 -297.22414 2
1/3 trace 428.380613
Anisotropy 3130.991632

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1034.74135413 Eh
Nuclear Repulsion 1213.11918306 Eh
Zero point vibrational energy 0.14211805 Eh
Dispersion correction -0.034639254 Eh

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