/high-field_ESIneg Irgasan_C1

Title:	/high-field_ESIneg Irgasan_C1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495203
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_C1
Cl	-2.278691	2.801409	-0.345105
Cl	5.589432	-0.921314	0.263658
Cl	-4.845890	-1.839112	0.565791
O	0.120713	1.233668	0.016366
O	0.993237	-0.639642	-1.876220
C	1.386044	0.642131	0.075073
C	-0.972945	0.473331	0.124443
C	1.772062	-0.275504	-0.965776
C	2.226152	1.057611	1.078430
C	-2.213711	1.102653	-0.010300
C	-0.962414	-0.892600	0.402847
C	3.124850	-0.740153	-0.830302
C	3.536567	0.592298	1.165044
C	-3.399847	0.402619	0.122097
C	-2.141041	-1.599998	0.538365
C	3.940195	-0.307151	0.188055
C	-3.354674	-0.950033	0.397259
H	1.847878	1.767746	1.805206
H	-0.010930	-1.395004	0.491849
H	3.487366	-1.437331	-1.574008
H	4.206299	0.913388	1.948716
H	-4.343709	0.916943	0.011624
H	-2.115205	-2.661486	0.743635

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	1.732654
Cl2	C16	1.761504
Cl3	C17	1.744302
O4	C6	1.398008
O4	C7	1.336369
O5	C8	1.252227
C6	C8	1.440288
C6	C9	1.373000
C7	C11	1.394054
C7	C10	1.397749
C8	C12	1.436763
C9	C13	1.393272
C9	H18	1.084245
C10	C14	1.383653
C11	C15	1.381282
C11	H19	1.079654
C12	C16	1.374529
C12	H20	1.081931
C13	H21	1.079714
C13	C16	1.387959
C14	H22	1.080560
C14	C17	1.381095
C15	H23	1.081462
C15	C17	1.383933

Total SCF energy

	Value	Units
Total Energy	-1992.06784530960545	Eh
Nuclear Repulsion	1434.99066475337645	Eh
Electronic Energy	-3427.05850543972338	Eh
One Electron Energy	-5611.42526499062024	Eh
Two Electron Energy	2184.36675955089686	Eh
Potential Energy	-3979.78025830787283	Eh
Kinetic Energy	1987.71241299826715	Eh
Virial Ratio	2.00219117830268

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.948464006	-6.923388102	-1.974924096
y	-1.842313925	2.108722356	0.266408431
z	2.433946526	-0.971458781	1.462487746
μ [Debye]			6.283008488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1992.06784531	Eh
Dispersion correction	-0.0108022	Eh
Final Single Point Energy	-1992.08161765	Eh
Nuclear Repulsion	1434.99066475	Eh
Zero point vibrational energy	0.14941124	Eh


Total enthalpy	-1991.91691703	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02011963	Eh
Rotational entropy	0.01632847	Eh
Translational entropy	0.020372	Eh
Final entropy	0.0568201	Eh
Final Gibbs free energy	-1991.97373713	Eh

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