GENERAL INFO

Title: /high-field_APCI 24-DNT_deprotonate_C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495029
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C7H5N2O4
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 N5 1.231655
O2 N5 1.227195
O3 N6 1.231108
O4 N6 1.227890
N5 C8 1.424238
N6 C10 1.415098
C7 C13 1.352430
C7 C8 1.466927
C7 C11 1.465498
C8 C9 1.383546
C9 C10 1.377601
C9 H14 1.078632
C10 C12 1.429289
C11 H15 1.084061
C11 C12 1.343202
C12 H16 1.080471
C13 H17 1.074140
C13 H18 1.084349

Total SCF energy

Value Units
Total Energy -680.08226508797497 Eh
Nuclear Repulsion 764.49110306546720 Eh
Electronic Energy -1444.57336682711548 Eh
One Electron Energy -2458.77801186871284 Eh
Two Electron Energy 1014.20464504159736 Eh
Potential Energy -1357.72637942864935 Eh
Kinetic Energy 677.64411434067438 Eh
Virial Ratio 2.00359798114630

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 3.307522085 -3.396264592 -0.088742508
y 7.771164558 -6.661203448 1.109961110
z 0.000376933 -0.000322454 0.000054479
μ [Debye] 2.830299664

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -680.08226509 Eh
Dispersion correction -0.00602892 Eh
Final Single Point Energy -680.09031509 Eh
Nuclear Repulsion 764.49110307 Eh
Zero point vibrational energy 0.12167926 Eh
Total enthalpy -679.95734873 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01276967 Eh
Rotational entropy 0.01482243 Eh
Translational entropy 0.01971255 Eh
Final entropy 0.04730464 Eh
Final Gibbs free energy -680.00465337 Eh

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