GENERAL INFO

Title: 13DNG_neut_C03_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313972
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C3H6N2O7
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 0

Bond distances

Atom1 Atom2 Distance
O1 C10 1.416769
O1 H18 0.961087
O2 C11 1.436654
O2 N8 1.400736
O3 C12 1.436326
O3 N9 1.393742
O4 N8 1.199862
O5 N9 1.202305
O6 N8 1.189707
O7 N9 1.188463
C10 C12 1.533199
C10 C11 1.528714
C10 H13 1.087927
C11 H15 1.091841
C11 H14 1.088169
C12 H16 1.092296
C12 H17 1.089100

Total SCF energy

Value Units
Total Energy -754.16794892 Eh
Nuclear Repulsion 807.53202782 Eh
Electronic Energy -1561.69997674 Eh
One Electron Energy -2635.50305777 Eh
Two Electron Energy 1073.80308104 Eh
Potential Energy -1505.69630991 Eh
Kinetic Energy 751.52836099 Eh
Virial Ratio 2.00351229
Dispersion correction -0.028588990 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.03064 6.76143 -1.26922
y -2.20395 2.04534 -0.15861
z 6.46712 -4.75055 1.71656
μ [Debye] 5.44126

Quadrupole moment

NUC ELEC TOTAL
xx 621.89070 -675.54359 -0.64874
yy -0.70445 -0.28790 837.57998
zz -891.71683 -0.75533 0.64218
xy 0.13070 306.78074 -354.49772
xz -0.09 -0.30 0.94
yz -26.60385 22.25723 2
1/3 trace 279.19114
Anisotropy 1038.541053

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -754.16794892 Eh
Nuclear Repulsion 807.53202782 Eh
Zero point vibrational energy 0.12582281 Eh
Dispersion correction -0.028588990 Eh

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