GENERAL INFO

Title: 1NG_neut_C00_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313965
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C3H7NO5
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
C1 C4 1.526336
C1 O9 1.439634
C1 H3 1.089570
C1 H2 1.088947
C4 C6 1.521243
C4 O13 1.412795
C4 H5 1.091097
C6 O15 1.426053
C6 H8 1.096282
C6 H7 1.094047
O9 N10 1.384084
N10 O11 1.204365
N10 O12 1.192603
O13 H14 0.962288
O15 H16 0.957635

Total SCF energy

Value Units
Total Energy -549.59122569 Eh
Nuclear Repulsion 496.02338067 Eh
Electronic Energy -1045.61460636 Eh
One Electron Energy -1735.37166240 Eh
Two Electron Energy 689.75705605 Eh
Potential Energy -1097.10456948 Eh
Kinetic Energy 547.51334379 Eh
Virial Ratio 2.00379513
Dispersion correction -0.022094360 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.71762 -1.84194 -0.12432
y 7.26565 -5.71882 1.54684
z -8.77427 7.29460 -1.47968
μ [Debye] 5.45013

Quadrupole moment

NUC ELEC TOTAL
xx 259.36290 -300.41117 -0.99735
yy -0.04566 -0.05666 478.38733
zz -517.03289 -0.06375 0.92371
xy 0.37775 584.94177 -620.77534
xz -0.03 -0.38 0.92
yz 200.96312 -200.99430 5
1/3 trace 159.437897
Anisotropy 1176.88404

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -549.59122569 Eh
Nuclear Repulsion 496.02338067 Eh
Zero point vibrational energy 0.12307029 Eh
Dispersion correction -0.022094360 Eh

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