GENERAL INFO

Title: 13DNG_NO3_C03_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313967
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C3H6N3O10
Calculation type: Geometry optimization
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 1.401489
O1 H18 0.990623
O2 C11 1.453184
O2 N8 1.372358
O3 C12 1.453485
O3 N9 1.368773
O4 N8 1.203740
O5 N9 1.205318
O6 N8 1.199938
O7 N9 1.199478
C10 C12 1.530265
C10 C11 1.529795
C10 H13 1.092777
C11 H15 1.089540
C11 H14 1.087254
C12 H16 1.089614
C12 H17 1.087743
O19 N22 1.227943
O20 N22 1.251419
O21 N22 1.263105

Total SCF energy

Value Units
Total Energy -1034.74060049 Eh
Nuclear Repulsion 1221.36329920 Eh
Electronic Energy -2256.10389968 Eh
One Electron Energy -3862.85804369 Eh
Two Electron Energy 1606.75414401 Eh
Potential Energy -2065.96575785 Eh
Kinetic Energy 1031.22515736 Eh
Virial Ratio 2.00340900
Dispersion correction -0.034843924 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -4.32596 5.55480 1.22884
y -1.18337 1.86512 0.68175
z 0.68019 -2.90088 -2.22069
μ [Debye] 6.67980

Quadrupole moment

NUC ELEC TOTAL
xx 1129.15664 -1219.24784 -0.52802
yy -0.24565 .81293 1089.84603
zz -1167.94470 0.61428 0.55050
xy 0.56534 1877.47361 -1986.85525
xz 0.58 -0.79 0.13
yz 111.84761 -121.60523 6
1/3 trace 363.289503
Anisotropy 3609.796413

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1034.74060049 Eh
Final Single Point Energy -1034.77561386
Nuclear Repulsion 1221.3632992 Eh
Zero point vibrational energy 0.1420873 Eh
Dispersion correction -0.034843924 Eh
Total enthalpy -1034.6180341 Eh
Final Gibbs free energy -1034.67506227 Eh

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