/high-field_ESIneg Irgasan_C2

Title:	/high-field_ESIneg Irgasan_C2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495204
Program:	Orca 6.0.1 - RELEASE
Author:	Haack, Alexander: Ieritano, Christian
Formula:	C12H6Cl3O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

23
/high-field_ESIneg Irgasan_C2
Cl	-0.733201	1.949674	-0.639324
Cl	5.262349	0.318635	-1.089076
Cl	-5.207071	-1.006248	-0.591297
O	0.084737	0.115248	1.698227
O	0.648556	-1.684000	-0.350846
C	1.278339	0.170545	0.970156
C	-1.086238	-0.140471	1.077078
C	1.507330	-0.817850	-0.048343
C	2.196505	1.118298	1.336345
C	-1.611510	0.619455	0.031070
C	-1.885441	-1.145166	1.615675
C	2.792995	-0.702343	-0.667648
C	3.446111	1.188637	0.717665
C	-2.867369	0.343488	-0.488131
C	-3.143180	-1.418993	1.121432
C	3.697590	0.261039	-0.279701
C	-3.623425	-0.672535	0.058481
H	1.930969	1.821323	2.117719
H	-1.464930	-1.731595	2.420785
H	3.036886	-1.411746	-1.447244
H	4.179623	1.930063	0.997712
H	-3.247296	0.935760	-1.308238
H	-3.741389	-2.215487	1.542397

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
Cl1	C10	1.729259
Cl2	C16	1.762633
Cl3	C17	1.743993
O4	C6	1.399225
O4	C7	1.349963
O5	C8	1.256669
C6	C8	1.437603
C6	C9	1.369437
C7	C10	1.395540
C7	C11	1.392201
C8	C12	1.431718
C9	H18	1.084112
C9	C13	1.396147
C10	C14	1.386690
C11	H19	1.081171
C11	C15	1.378827
C12	C16	1.377280
C12	H20	1.081899
C13	C16	1.385070
C13	H21	1.079898
C14	C17	1.379387
C14	H22	1.080605
C15	C17	1.384810
C15	H23	1.081420

Total SCF energy

	Value	Units
Total Energy	-1992.05756713118467	Eh
Nuclear Repulsion	1479.49482446181332	Eh
Electronic Energy	-3471.55239430548045	Eh
One Electron Energy	-5701.11180941288967	Eh
Two Electron Energy	2229.55941510740922	Eh
Potential Energy	-3979.78945223147912	Eh
Kinetic Energy	1987.73188510029445	Eh
Virial Ratio	2.00217618988925

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.589681847	-3.712546038	-2.122864191
y	-2.373348275	3.267599257	0.894250982
z	7.138036892	-6.508095725	0.629941167
μ [Debye]			6.070089865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1992.05756713	Eh
Dispersion correction	-0.01162717	Eh
Final Single Point Energy	-1992.07371517	Eh
Nuclear Repulsion	1479.49482446	Eh
Zero point vibrational energy	0.14892357	Eh


Total enthalpy	-1991.90941237	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02040094	Eh
Rotational entropy	0.016126	Eh
Translational entropy	0.020372	Eh
Final entropy	0.05689893	Eh
Final Gibbs free energy	-1991.96631131	Eh

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