GENERAL INFO

Title: 13DNG_NO3_C02_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313968
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 1.399212
O1 H18 0.987524
O2 C11 1.452827
O2 N8 1.373461
O3 C12 1.451988
O3 N9 1.366905
O4 N8 1.202931
O5 N9 1.205740
O6 N8 1.199519
O7 N9 1.200461
C10 C11 1.530554
C10 C12 1.525768
C10 H13 1.092384
C11 H15 1.089873
C11 H14 1.086957
C12 H16 1.088853
C12 H17 1.088427
O19 N22 1.252503
O20 N22 1.227953
O21 N22 1.262563

Total SCF energy

Value Units
Total Energy -1034.74279874 Eh
Nuclear Repulsion 1210.12132961 Eh
Electronic Energy -2244.86412835 Eh
One Electron Energy -3840.32868308 Eh
Two Electron Energy 1595.46455474 Eh
Potential Energy -2065.96896861 Eh
Kinetic Energy 1031.22616987 Eh
Virial Ratio 2.00341014
Dispersion correction -0.034852005 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -0.71638 2.16489 1.44851
y -2.01746 2.71678 0.69932
z 1.18708 -3.38254 -2.19546
μ [Debye] 6.91784

Quadrupole moment

NUC ELEC TOTAL
xx 1081.68930 -1168.68574 -0.36214
yy -0.30562 .88060 1177.10273
zz -1257.43725 0.89014 -0.39373
xy 0.22941 1958.31579 -2069.11372
xz 0.27 0.86 0.41
yz -286.99921 284.63973 6
1/3 trace 392.11562
Anisotropy 3772.302212

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1034.74279874 Eh
Nuclear Repulsion 1210.12132961 Eh
Zero point vibrational energy 0.14236156 Eh
Dispersion correction -0.034852005 Eh

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