GENERAL INFO

Title: TMETN_NO3_C004_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313847
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C5H9N4O12
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 C2 1.533444
C1 O6 1.455389
C1 H19 1.090565
C1 H18 1.086100
C2 C5 1.537255
C2 C4 1.533498
C2 C3 1.525592
C3 O7 1.444308
C3 H21 1.090389
C3 H20 1.090072
C4 O8 1.451101
C4 H23 1.090136
C4 H22 1.086582
C5 H26 1.093165
C5 H24 1.091204
C5 H25 1.090324
O6 N9 1.373811
O7 N10 1.374287
O8 N11 1.372818
N9 O13 1.202297
N9 O12 1.199750
N10 O15 1.204495
N10 O14 1.195135
N11 O17 1.205949
N11 O16 1.195950
N27 O30 1.259149
N27 O28 1.253587
N27 O29 1.231833

Total SCF energy

Value Units
Total Energy -1317.99806862 Eh
Nuclear Repulsion 1938.94754328 Eh
Electronic Energy -3256.94561191 Eh
One Electron Energy -5681.23964396 Eh
Two Electron Energy 2424.29403206 Eh
Potential Energy -2631.45757178 Eh
Kinetic Energy 1313.45950315 Eh
Virial Ratio 2.00345543
Dispersion correction -0.055014098 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -9.79735 10.89318 1.09582
y -1.89233 0.17709 -1.71524
z 0.80815 -4.04028 -3.23213
μ [Debye] 9.70872

Quadrupole moment

NUC ELEC TOTAL
xx 1592.65722 -1710.31135 -0.53680
yy .34470 .77009 1739.47365
zz -1849.25330 -0.40574 0.69480
xy -0.59382 2996.48289 -3138.15505
xz 0.73 0.63 0.23
yz -999.52696 1016.27386 9
1/3 trace 579.877217
Anisotropy 5706.994778

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1317.99806862 Eh
Nuclear Repulsion 1938.94754328 Eh
Zero point vibrational energy 0.20129894 Eh
Dispersion correction -0.055014098 Eh

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