GENERAL INFO

Title: RDX_neut_C1_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313868
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C3H6N6O6
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 N10 1.206849
O2 N11 1.207066
O3 N12 1.207048
O4 N10 1.206924
O5 N11 1.206906
O6 N12 1.206999
N7 C13 1.453866
N7 C14 1.453765
N7 N10 1.405391
N8 C13 1.453554
N8 C15 1.453386
N8 N11 1.404356
N9 C14 1.453269
N9 C15 1.453236
N9 N12 1.403646
C13 H17 1.091178
C13 H16 1.082552
C14 H18 1.091235
C14 H19 1.082567
C15 H20 1.091364
C15 H21 1.082588

Total SCF energy

Value Units
Total Energy -897.95908036 Eh
Nuclear Repulsion 1169.92675530 Eh
Electronic Energy -2067.88583566 Eh
One Electron Energy -3549.67492941 Eh
Two Electron Energy 1481.78909374 Eh
Potential Energy -1792.67344696 Eh
Kinetic Energy 894.71436659 Eh
Virial Ratio 2.00362654
Dispersion correction -0.042673392 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00583 -0.00952 -0.00370
y 0.00649 -0.00783 -0.00134
z 8.60030 -5.71488 2.88542
μ [Debye] 7.33417

Quadrupole moment

NUC ELEC TOTAL
xx 956.66032 -1026.36486 -0.01232
yy .99992 -0.00201 977.02390
zz -1047.12901 0.99992 0.01231
xy -0.00299 326.57702 -386.71190
xz 0.00 0.00 0.99
yz -0.22059 0.22558 2
1/3 trace 325.67463
Anisotropy 1184.579644

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -897.95908036 Eh
Final Single Point Energy -898.00325505
Nuclear Repulsion 1169.9267553 Eh
Zero point vibrational energy 0.1457765 Eh
Dispersion correction -0.042673392 Eh
Total enthalpy -897.84280883 Eh
Final Gibbs free energy -897.89438806 Eh

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