GENERAL INFO

Title: 1NG_NO3_C01_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313960
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C3H7N2O8
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
C1 C4 1.527575
C1 O9 1.457962
C1 H3 1.088311
C1 H2 1.087096
C4 C6 1.529267
C4 O13 1.410755
C4 H5 1.095202
C6 O15 1.407173
C6 H7 1.099953
C6 H8 1.094867
O9 N10 1.363870
N10 O11 1.205367
N10 O12 1.202756
O13 H14 0.978662
O15 H16 0.975897
O17 N20 1.226972
O18 N20 1.279108
O19 N20 1.238295

Total SCF energy

Value Units
Total Energy -830.16106407 Eh
Nuclear Repulsion 888.34000190 Eh
Electronic Energy -1718.50106597 Eh
One Electron Energy -2917.96697226 Eh
Two Electron Energy 1199.46590629 Eh
Potential Energy -1657.69877620 Eh
Kinetic Energy 827.53771213 Eh
Virial Ratio 2.00317007
Dispersion correction -0.029842511 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 0.43052 -2.17761 -1.74710
y -2.70503 0.66777 -2.03726
z -5.38277 5.29781 -0.08496
μ [Debye] 6.82510

Quadrupole moment

NUC ELEC TOTAL
xx 1416.20334 -1501.31138 .75287
yy .65504 -0.06410 1157.83018
zz -1238.19873 0.65265 -0.75560
xy -0.05593 423.98331 -485.52979
xz 0.08 -0.00 0.99
yz 1025.18819 -1042.26412 5
1/3 trace 385.942483
Anisotropy 1431.038457

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -830.16106407 Eh
Nuclear Repulsion 888.3400019 Eh
Zero point vibrational energy 0.13998645 Eh
Dispersion correction -0.029842511 Eh

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