GENERAL INFO

Title: 13DNG_NO3_C00_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313970
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C3H6N3O10
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ 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 1.399237
O1 H18 0.987570
O2 C11 1.452724
O2 N8 1.373502
O3 C12 1.452116
O3 N9 1.367071
O4 N8 1.202975
O5 N9 1.205740
O6 N8 1.199450
O7 N9 1.200454
C10 C11 1.530473
C10 C12 1.525882
C10 H13 1.092390
C11 H15 1.089838
C11 H14 1.086993
C12 H16 1.088783
C12 H17 1.088257
O19 N22 1.252550
O20 N22 1.228044
O21 N22 1.262394

Total SCF energy

Value Units
Total Energy -1034.73986936 Eh
Nuclear Repulsion 1225.32871223 Eh
Electronic Energy -2260.06858160 Eh
One Electron Energy -3870.81489379 Eh
Two Electron Energy 1610.74631219 Eh
Potential Energy -2065.96138218 Eh
Kinetic Energy 1031.22151282 Eh
Virial Ratio 2.00341183
Dispersion correction -0.034879702 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -1.13479 2.77917 1.64438
y -2.09101 2.97891 0.88790
z 0.75429 -2.72951 -1.97523
μ [Debye] 6.91157

Quadrupole moment

NUC ELEC TOTAL
xx 1094.05567 -1183.33318 -0.45022
yy -0.41464 .79081 1488.02198
zz -1573.00924 0.81901 -0.54456
xy 0.18075 1627.82176 -1731.68250
xz 0.35 0.72 0.58
yz -48.78792 43.60727 5
1/3 trace 495.675733
Anisotropy 3348.423326

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1034.73986936 Eh
Final Single Point Energy -1034.77784065
Nuclear Repulsion 1225.32871223 Eh
Zero point vibrational energy 0.14236559 Eh
Dispersion correction -0.034879702 Eh
Total enthalpy -1034.61662415 Eh
Final Gibbs free energy -1034.67527481 Eh

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