GENERAL INFO

Title: ETN_neut_C002_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313939
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C4H6N4O12
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 C15 1.438208
O1 N2 1.400814
N2 O3 1.202226
N2 O4 1.186609
O5 C10 1.433022
O5 N6 1.408908
N6 O8 1.198507
N6 O7 1.184829
C9 C10 1.529232
C9 O11 1.432539
C9 H22 1.090746
C9 H21 1.086841
C10 C15 1.528376
C10 H25 1.089228
O11 N12 1.404846
N12 O14 1.199096
N12 O13 1.187363
C15 C16 1.525696
C15 H26 1.091793
C16 O17 1.428379
C16 H23 1.088746
C16 H24 1.088734
O17 N18 1.402700
N18 O20 1.201947
N18 O19 1.184881

Total SCF energy

Value Units
Total Energy -1277.90990166 Eh
Nuclear Repulsion 1833.73076671 Eh
Electronic Energy -3111.64066837 Eh
One Electron Energy -5395.43496207 Eh
Two Electron Energy 2283.79429370 Eh
Potential Energy -2551.42042695 Eh
Kinetic Energy 1273.51052529 Eh
Virial Ratio 2.00345453
Dispersion correction -0.048206177 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.95251 2.27572 -0.67679
y -4.11469 2.86814 -1.24655
z 7.52168 -5.74384 1.77784
μ [Debye] 5.78093

Quadrupole moment

NUC ELEC TOTAL
xx 1465.25335 -1552.99063 .22336
yy .91369 .33953 2581.38062
zz -2676.97863 0.76890 -0.37925
xy 0.51474 951.34594 -1037.14470
xz -0.59 -0.14 0.78
yz 487.06325 -487.53398 9
1/3 trace 860.408243
Anisotropy 3145.02477

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1277.90990166 Eh
Nuclear Repulsion 1833.73076671 Eh
Zero point vibrational energy 0.16435651 Eh
Dispersion correction -0.048206177 Eh

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