GENERAL INFO

Title: Tetryl_neut_C3_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313862
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C7H5N5O8
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 N10 1.206742
O2 N11 1.209161
O3 N10 1.212342
O4 N11 1.210369
O5 N12 1.215661
O6 N12 1.204449
O7 N13 1.209750
O8 N13 1.210198
N9 C20 1.463232
N9 C14 1.414952
N9 N12 1.383467
N10 C15 1.481374
N11 C16 1.477806
N13 C17 1.481805
C14 C15 1.400146
C14 C16 1.394069
C15 C18 1.379431
C16 C19 1.382934
C17 C18 1.381728
C17 C19 1.377995
C18 H21 1.080296
C19 H22 1.080801
C20 H24 1.088872
C20 H25 1.086790
C20 H23 1.086277

Total SCF energy

Value Units
Total Energy -1145.54660337 Eh
Nuclear Repulsion 1670.05549564 Eh
Electronic Energy -2815.60209901 Eh
One Electron Energy -4881.05312991 Eh
Two Electron Energy 2065.45103090 Eh
Potential Energy -2287.10673038 Eh
Kinetic Energy 1141.56012701 Eh
Virial Ratio 2.00349213
Dispersion correction -0.060948516 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.07946 0.08463 0.00517
y 4.08240 -4.46259 -0.38019
z 5.21571 -3.84039 1.37532
μ [Debye] 3.62692

Quadrupole moment

NUC ELEC TOTAL
xx 1480.53786 -1574.02271 .28507
yy -0.89979 .33033 2815.99567
zz -2913.87739 -0.92270 -0.35092
xy -0.15961 399.48803 -483.84414
xz -0.25 0.25 0.93
yz -11.14546 11.90945 9
1/3 trace 938.643273
Anisotropy 2938.124981

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1145.54660337 Eh
Nuclear Repulsion 1670.05549564 Eh
Zero point vibrational energy 0.15764534 Eh
Dispersion correction -0.060948516 Eh

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