GENERAL INFO

Title: ETN_neut_C022_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313919
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C4H6N4O12
Calculation type: Geometry optimization Minimum
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 0

Bond distances

Atom1 Atom2 Distance
O1 C15 1.434360
O1 N2 1.401480
N2 O4 1.201531
N2 O3 1.185391
O5 C10 1.430350
O5 N6 1.421099
N6 O8 1.194877
N6 O7 1.186010
C9 C10 1.520553
C9 O11 1.427354
C9 H22 1.091899
C9 H21 1.087623
C10 C15 1.534018
C10 H25 1.088401
O11 N12 1.415871
N12 O14 1.194883
N12 O13 1.188062
C15 C16 1.525294
C15 H26 1.092517
C16 O17 1.428478
C16 H24 1.090932
C16 H23 1.086508
O17 N18 1.408612
N18 O20 1.198838
N18 O19 1.186192

Total SCF energy

Value Units
Total Energy -1277.91002245 Eh
Nuclear Repulsion 1835.09941009 Eh
Electronic Energy -3113.00943254 Eh
One Electron Energy -5398.33086334 Eh
Two Electron Energy 2285.32143080 Eh
Potential Energy -2551.41271333 Eh
Kinetic Energy 1273.50269088 Eh
Virial Ratio 2.00346079
Dispersion correction -0.047431914 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.45478 1.98675 -0.46803
y -2.80651 2.02356 -0.78295
z 9.31118 -6.94411 2.36707
μ [Debye] 6.44790

Quadrupole moment

NUC ELEC TOTAL
xx 1142.21319 -1228.56311 .03443
yy .96663 .25385 2802.59216
zz -2900.81459 0.90122 -0.13982
xy 0.41019 1038.16842 -1120.94729
xz -0.43 -0.21 0.87
yz 341.95054 -341.64934 2
1/3 trace 934.162257
Anisotropy 3409.457575

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1277.91002245 Eh
Final Single Point Energy -1277.96022368
Nuclear Repulsion 1835.09941009 Eh
Zero point vibrational energy 0.16407505 Eh
Dispersion correction -0.047431914 Eh
Total enthalpy -1277.77409882 Eh
Final Gibbs free energy -1277.83969955 Eh

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