GENERAL INFO

Title: /high-field_APCI TNT_deprotonate_C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495031
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C7H4N3O6
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 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 N7 1.224076
O2 N8 1.219393
O3 N7 1.219403
O4 N8 1.224061
O5 N9 1.225687
O6 N9 1.225684
N7 C11 1.448952
N8 C12 1.448989
N9 C13 1.420736
C10 C11 1.481607
C10 C12 1.481592
C10 C16 1.343592
C11 C14 1.361237
C12 C15 1.361194
C13 C14 1.396158
C13 C15 1.396201
C14 H17 1.078413
C15 H18 1.078416
C16 H20 1.075427
C16 H19 1.075434

Total SCF energy

Value Units
Total Energy -884.61855178976873 Eh
Nuclear Repulsion 1090.02577193241086 Eh
Electronic Energy -1974.64432605893990 Eh
One Electron Energy -3389.38298202600799 Eh
Two Electron Energy 1414.73865596706810 Eh
Potential Energy -1766.18258440902196 Eh
Kinetic Energy 881.56403261925323 Eh
Virial Ratio 2.00346488633553

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 3.578132651 -3.346281002 0.231851648
y -0.010050460 0.010082564 0.000032103
z 1.065885713 -0.921251953 0.144633759
μ [Debye] 0.694586068

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -884.61855179 Eh
Dispersion correction -0.00783803 Eh
Final Single Point Energy -884.62913346 Eh
Nuclear Repulsion 1090.02577193 Eh
Zero point vibrational energy 0.12463371 Eh
Total enthalpy -884.49059045 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01813618 Eh
Rotational entropy 0.01550773 Eh
Translational entropy 0.0200268 Eh
Final entropy 0.0536707 Eh
Final Gibbs free energy -884.54426115 Eh

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