GENERAL INFO

Title: ETN_NO3_C020_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313898
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C4H6N5O15
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
O1 C15 1.439837
O1 N2 1.393622
N2 O3 1.198130
N2 O4 1.191070
O5 C10 1.446706
O5 N6 1.388856
N6 O8 1.201750
N6 O7 1.191745
C9 C10 1.517285
C9 O11 1.447523
C9 H21 1.087709
C9 H22 1.084932
C10 C15 1.532373
C10 H25 1.086699
O11 N12 1.380706
N12 O14 1.201838
N12 O13 1.196583
C15 C16 1.516077
C15 H26 1.094117
C16 O17 1.449839
C16 H23 1.087100
C16 H24 1.085329
O17 N18 1.384665
N18 O20 1.201923
N18 O19 1.194445
N27 O29 1.260672
N27 O30 1.255583
N27 O28 1.228796

Total SCF energy

Value Units
Total Energy -1558.48461591 Eh
Nuclear Repulsion 2457.94017229 Eh
Electronic Energy -4016.42478820 Eh
One Electron Energy -7049.52642493 Eh
Two Electron Energy 3033.10163673 Eh
Potential Energy -3111.76820847 Eh
Kinetic Energy 1553.28359256 Eh
Virial Ratio 2.00334841
Dispersion correction -0.057047228 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -1.40980 -0.79380 -2.20360
y -2.64316 4.35575 1.71259
z 1.56535 -3.32651 -1.76116
μ [Debye] 8.38812

Quadrupole moment

NUC ELEC TOTAL
xx 2466.60279 -2584.65714 .40347
yy -0.79014 .46140 3266.10639
zz -3410.41579 -0.06278 0.47917
xy 0.87548 1305.11692 -1433.84380
xz 0.91 0.38 -0.14
yz -390.54197 407.34427 2
1/3 trace 1088.996343
Anisotropy 4102.719164

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1558.48461591 Eh
Nuclear Repulsion 2457.94017229 Eh
Zero point vibrational energy 0.18047775 Eh
Dispersion correction -0.057047228 Eh

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