HEXYTHIAZOX_4

Title:	HEXYTHIAZOX_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285607
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H22ClN2O2S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

45
HEXYTHIAZOX_4
Cl	-5.423036	-2.545862	-0.790666
S	-1.305122	3.014939	0.387510
O	2.150558	1.381662	-1.862788
O	0.496260	3.206730	-1.519566
N	2.177857	-0.344178	-0.449363
N	0.608683	1.350381	-0.160438
C	3.329936	-1.000647	-1.111999
C	4.647374	-0.410868	-0.607528
C	3.238388	-2.500107	-0.838103
C	4.920240	-0.763251	0.852822
C	3.515319	-2.844728	0.625098
C	4.850783	-2.269743	1.089526
C	0.073124	0.829757	1.107997
C	-1.361174	1.397704	1.218626
C	1.658543	0.792363	-0.828293
C	0.963633	1.209967	2.281206
C	0.054796	2.572240	-0.586757
C	-2.419143	0.465330	0.678093
C	-3.152242	-0.298930	1.578845
C	-2.638819	0.292316	-0.684492
C	-4.078403	-1.228001	1.135586
C	-3.559553	-0.634136	-1.140219
C	-4.274050	-1.394892	-0.226090
H	3.217734	-0.809143	-2.177936
H	4.654541	0.669455	-0.762625
H	5.441814	-0.817585	-1.238011
H	3.986648	-2.985075	-1.468023
H	2.267645	-2.881395	-1.161974
H	4.194703	-0.257335	1.501172
H	5.896942	-0.375884	1.142887
H	3.496453	-3.927458	0.749580
H	2.712413	-2.468248	1.274717
H	5.660533	-2.758801	0.539835
H	5.012283	-2.495125	2.144080
H	-0.026359	-0.253685	1.021246
H	1.794257	-0.799912	0.361141
H	-1.563464	1.597767	2.269561
H	1.986840	0.859898	2.141281
H	0.991393	2.292069	2.411941
H	0.579250	0.760910	3.195999
H	-3.009198	-0.167620	2.645318
H	-2.113752	0.898784	-1.412721
H	-4.651879	-1.814212	1.840131
H	-3.735243	-0.760800	-2.199477
H	1.657136	2.242930	-2.004416

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	C23	1.721525
S2	C14	1.819160
S2	C17	1.730478
O3	C15	1.288228
O3	H45	1.002650
O4	C17	1.211446
N5	C7	1.482337
N5	C15	1.305757
N5	H36	1.005862
N6	C13	1.472005
N6	C17	1.407650
N6	C15	1.363679
C7	C8	1.529043
C7	C9	1.527017
C7	H24	1.088800
C8	C10	1.526844
C8	H26	1.092732
C8	H25	1.091423
C9	C11	1.528532
C9	H28	1.092069
C9	H27	1.091735
C10	C12	1.526555
C10	H29	1.096683
C10	H30	1.090017
C11	C12	1.526357
C11	H32	1.099273
C11	H31	1.090026
C12	H33	1.094090
C12	H34	1.090396
C13	C14	1.546614
C13	C16	1.521179
C13	H35	1.091453
C14	C18	1.510230
C14	H37	1.088766
C16	H38	1.090449
C16	H39	1.090324
C16	H40	1.089150
C18	C20	1.390981
C18	C19	1.390281
C19	C21	1.384711
C19	H41	1.084006
C20	C22	1.383384
C20	H42	1.083428
C21	C23	1.385746
C21	H43	1.081158
C22	C23	1.387403
C22	H44	1.081174

Total SCF energy

	Value	Units
Total Energy	-1779.34997211	Eh
Nuclear Repulsion	2282.99317679	Eh
Electronic Energy	-4062.34314890	Eh
One Electron Energy	-6951.42332854	Eh
Two Electron Energy	2889.08017963	Eh
Potential Energy	-3553.25504167	Eh
Kinetic Energy	1773.90506956	Eh
Virial Ratio	2.00306944
Dispersion correction	-0.024231760	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	45.88258	-43.49675	2.38582
y	-10.51453	10.36674	-0.14779
z	11.83921	-10.75162	1.08759
μ [Debye]			6.67523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1779.34997211	Eh
Final Single Point Energy	-1779.3742955
Nuclear Repulsion	2282.99317679	Eh
Zero point vibrational energy	0.37820155	Eh
Dispersion correction	-0.024231760	Eh


Total enthalpy	-1778.97408478	Eh
Final Gibbs free energy	-1779.04422754	Eh

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