GENERAL INFO

Title: /high-field_APCI PicricAcid_deprotonate_C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495035
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C6H2N3O7
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 C13 1.219501
O2 N8 1.221701
O3 N9 1.221732
O4 N8 1.209639
O5 N9 1.209614
O6 N10 1.221527
O7 N10 1.221503
N8 C11 1.455903
N9 C12 1.455907
N10 C14 1.432384
C11 C13 1.467621
C11 C15 1.363306
C12 C16 1.363313
C12 C13 1.467621
C14 C15 1.393524
C14 C16 1.393528
C15 H17 1.080100
C16 H18 1.080114

Total SCF energy

Value Units
Total Energy -920.57005010197713 Eh
Nuclear Repulsion 1093.64445267806309 Eh
Electronic Energy -2014.21450364407497 Eh
One Electron Energy -3447.64954569195334 Eh
Two Electron Energy 1433.43504204787837 Eh
Potential Energy -1838.05210795248422 Eh
Kinetic Energy 917.48205785050720 Eh
Virial Ratio 2.00336572494802

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -2.546505943 1.581079190 -0.965426754
y 0.000030755 0.000059209 0.000089964
z -0.057634633 -0.100048233 -0.157682866
μ [Debye] 2.486435486

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -920.5700501 Eh
Dispersion correction -0.00706056 Eh
Final Single Point Energy -920.57918727 Eh
Nuclear Repulsion 1093.64445268 Eh
Zero point vibrational energy 0.10114202 Eh
Total enthalpy -920.46433007 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01756898 Eh
Rotational entropy 0.01550111 Eh
Translational entropy 0.02003909 Eh
Final entropy 0.05310918 Eh
Final Gibbs free energy -920.51743926 Eh

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