HEXYTHIAZOX_1

Title:	HEXYTHIAZOX_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285610
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_1
Cl	5.315781	2.828622	0.090836
S	0.798816	-2.236294	-1.741722
O	-1.340832	-0.366383	2.238938
O	-1.626380	-1.227849	-1.785940
N	-2.631807	-0.235802	0.431205
N	-0.544611	-1.261532	0.262137
C	-3.681765	0.553767	1.113626
C	-3.347103	2.044922	1.043840
C	-5.017972	0.242197	0.442826
C	-3.431327	2.589866	-0.380060
C	-5.105489	0.800932	-0.977142
C	-4.790122	2.294198	-1.010128
C	0.620808	-1.900289	0.901232
C	1.707696	-1.968160	-0.195263
C	-1.516720	-0.619646	0.964359
C	0.258232	-3.255137	1.489207
C	-0.655908	-1.500781	-1.133051
C	2.615243	-0.759609	-0.203895
C	3.833153	-0.843435	0.462537
C	2.251483	0.448858	-0.787877
C	4.669443	0.255622	0.558529
C	3.077708	1.555437	-0.697059
C	4.283682	1.454967	-0.019541
H	-3.700309	0.221007	2.150236
H	-2.362349	2.226392	1.479835
H	-4.067410	2.564524	1.680569
H	-5.795543	0.697673	1.059817
H	-5.200246	-0.834173	0.457329
H	-2.639280	2.149397	-0.996408
H	-3.241364	3.663352	-0.368192
H	-6.102327	0.610572	-1.375083
H	-4.419107	0.267487	-1.646200
H	-5.566851	2.839024	-0.464666
H	-4.816576	2.660697	-2.036660
H	1.018972	-1.232451	1.670064
H	-2.731091	-0.461691	-0.556589
H	2.302664	-2.863386	-0.021174
H	-0.555638	-3.175419	2.210798
H	-0.050106	-3.946912	0.705138
H	1.120546	-3.677492	2.003473
H	4.145065	-1.780988	0.908706
H	1.329490	0.536802	-1.349651
H	5.619222	0.182939	1.069964
H	2.797607	2.491226	-1.160563
H	-0.471123	-0.618745	2.559876

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	1.721726
S2	C14	1.813696
S2	C17	1.740023
O3	C15	1.311347
O3	H45	0.960771
O4	C17	1.201071
N5	C7	1.480382
N5	C15	1.294221
N5	H36	1.018145
N6	C13	1.474671
N6	C17	1.419921
N6	C15	1.360195
C7	C8	1.529841
C7	C9	1.527252
C7	H24	1.088868
C8	C10	1.526941
C8	H26	1.092818
C8	H25	1.092137
C9	C11	1.528448
C9	H27	1.092132
C9	H28	1.091791
C10	C12	1.526673
C10	H29	1.096009
C10	H30	1.090229
C11	C12	1.526561
C11	H32	1.096961
C11	H31	1.090083
C12	H33	1.094382
C12	H34	1.090316
C13	C14	1.545391
C13	C16	1.520786
C13	H35	1.093455
C14	C18	1.511394
C14	H37	1.088909
C16	H38	1.090611
C16	H39	1.090133
C16	H40	1.089238
C18	C19	1.390850
C18	C20	1.390593
C19	C21	1.384385
C19	H41	1.084141
C20	C22	1.383984
C20	H42	1.083234
C21	C23	1.386148
C21	H43	1.081170
C22	C23	1.386902
C22	H44	1.081200

Total SCF energy

	Value	Units
Total Energy	-1779.34220962	Eh
Nuclear Repulsion	2283.80230761	Eh
Electronic Energy	-4063.14451723	Eh
One Electron Energy	-6953.54312899	Eh
Two Electron Energy	2890.39861176	Eh
Potential Energy	-3553.23815755	Eh
Kinetic Energy	1773.89594793	Eh
Virial Ratio	2.00307023
Dispersion correction	-0.024213622	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-40.59591	39.09005	-1.50587
y	-1.47537	-0.00176	-1.47713
z	7.90273	-6.02533	1.87740
μ [Debye]			7.17767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1779.34220962	Eh
Final Single Point Energy	-1779.36645517
Nuclear Repulsion	2283.80230761	Eh
Zero point vibrational energy	0.37819667	Eh
Dispersion correction	-0.024213622	Eh


Total enthalpy	-1778.96596182	Eh
Final Gibbs free energy	-1779.03666866	Eh

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