GENERAL INFO

Title: ETN_neut_C017_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313924
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 1.429691
O1 N2 1.419386
N2 O4 1.193687
N2 O3 1.186290
O5 C10 1.443311
O5 N6 1.396853
N6 O7 1.201880
N6 O8 1.186742
C9 C10 1.524061
C9 O11 1.434003
C9 H22 1.088556
C9 H21 1.085415
C10 C15 1.534362
C10 H25 1.090761
O11 N12 1.395570
N12 O14 1.204837
N12 O13 1.187560
C15 C16 1.531104
C15 H26 1.087713
C16 O17 1.423729
C16 H23 1.090466
C16 H24 1.088650
O17 N18 1.414014
N18 O20 1.196256
N18 O19 1.187961

Total SCF energy

Value Units
Total Energy -1277.90906435 Eh
Nuclear Repulsion 1815.06648616 Eh
Electronic Energy -3092.97555052 Eh
One Electron Energy -5357.69545558 Eh
Two Electron Energy 2264.71990507 Eh
Potential Energy -2551.43615196 Eh
Kinetic Energy 1273.52708761 Eh
Virial Ratio 2.00344082
Dispersion correction -0.048085581 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.53706 2.86102 -0.67604
y 2.37123 -1.75075 0.62049
z 1.18619 -0.68213 0.50406
μ [Debye] 2.66115

Quadrupole moment

NUC ELEC TOTAL
xx 1737.31991 -1827.19823 .12188
yy .98440 .12692 2926.05628
zz -3027.55240 0.83702 -0.17066
xy 0.51987 613.25516 -697.38559
xz -0.53 -0.04 0.84
yz 371.17345 -371.85029 3
1/3 trace 975.335833
Anisotropy 3165.599035

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1277.90906435 Eh
Final Single Point Energy -1277.96066051
Nuclear Repulsion 1815.06648616 Eh
Zero point vibrational energy 0.16451032 Eh
Dispersion correction -0.048085581 Eh
Total enthalpy -1277.773563 Eh
Final Gibbs free energy -1277.83910122 Eh

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