HEXYTHIAZOX_3

Title:	HEXYTHIAZOX_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285608
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_3
Cl	5.877048	-2.450509	0.080992
S	0.927242	2.070142	1.533448
O	-1.090763	-0.480365	-1.905137
O	-1.410776	0.841285	1.831649
N	-2.775995	0.174038	-0.524150
N	-0.578297	1.033899	-0.269909
C	-3.824711	-0.693752	-1.088296
C	-3.700264	-2.121793	-0.554527
C	-5.187577	-0.088992	-0.758850
C	-4.040834	-2.216003	0.930355
C	-5.531946	-0.192813	0.726995
C	-5.419862	-1.631298	1.225824
C	0.499257	1.652074	-1.077851
C	1.700696	1.849881	-0.135953
C	-1.532038	0.143531	-0.980197
C	-0.006502	2.937011	-1.708852
C	-0.475204	1.247642	1.013719
C	2.729155	0.754242	-0.108887
C	4.050285	1.077807	0.182917
C	2.395881	-0.576484	-0.347630
C	5.024173	0.097756	0.244131
C	3.362573	-1.564235	-0.290817
C	4.673401	-1.223323	0.009546
H	-3.668209	-0.693578	-2.166937
H	-2.697828	-2.502305	-0.757590
H	-4.389461	-2.745859	-1.129214
H	-5.933272	-0.638752	-1.336854
H	-5.229992	0.946345	-1.104130
H	-3.284557	-1.681687	1.517392
H	-3.991754	-3.256902	1.251616
H	-6.537347	0.195015	0.893506
H	-4.870250	0.449580	1.323517
H	-6.182728	-2.241017	0.732116
H	-5.631676	-1.677581	2.294957
H	0.759601	0.929786	-1.847915
H	-3.006855	0.748781	0.266118
H	2.175310	2.804748	-0.354477
H	-0.879998	2.737956	-2.328888
H	-0.273527	3.678461	-0.954017
H	0.766279	3.357698	-2.350828
H	4.331431	2.109693	0.360167
H	1.382938	-0.865758	-0.602758
H	6.051085	0.353001	0.465356
H	3.105803	-2.596018	-0.486253
H	-1.166317	0.954986	2.756679

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	1.720423
S2	C14	1.853010
S2	C17	1.706892
O3	C15	1.199785
O4	C17	1.307452
O4	H45	0.963519
N5	C7	1.473474
N5	C15	1.325269
N5	H36	1.004066
N6	C15	1.485559
N6	C13	1.481902
N6	C17	1.305379
C7	C8	1.529607
C7	C9	1.526982
C7	H24	1.089935
C8	C10	1.526348
C8	H26	1.093031
C8	H25	1.091285
C9	C11	1.528759
C9	H28	1.092218
C9	H27	1.091964
C10	C12	1.526729
C10	H29	1.096385
C10	H30	1.090453
C11	C12	1.526641
C11	H32	1.098339
C11	H31	1.090398
C12	H33	1.094289
C12	H34	1.090895
C13	C14	1.539401
C13	C16	1.518228
C13	H35	1.087418
C14	C18	1.502959
C14	H37	1.088477
C16	H39	1.091250
C16	H38	1.089524
C16	H40	1.089175
C18	C20	1.392444
C18	C19	1.391125
C19	C21	1.383006
C19	H41	1.084089
C20	C22	1.383247
C20	H42	1.083893
C21	C23	1.386838
C21	H43	1.081036
C22	C23	1.387339
C22	H44	1.081065

Total SCF energy

	Value	Units
Total Energy	-1779.32712303	Eh
Nuclear Repulsion	2268.05144313	Eh
Electronic Energy	-4047.37856616	Eh
One Electron Energy	-6922.66609610	Eh
Two Electron Energy	2875.28752994	Eh
Potential Energy	-3553.21426887	Eh
Kinetic Energy	1773.88714584	Eh
Virial Ratio	2.00306670
Dispersion correction	-0.024117659	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-47.34658	45.81100	-1.53558
y	3.80534	-1.44500	2.36033
z	-3.68789	4.89418	1.20629
μ [Debye]			7.78650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1779.32712303	Eh
Final Single Point Energy	-1779.35129061
Nuclear Repulsion	2268.05144313	Eh
Zero point vibrational energy	0.37769761	Eh
Dispersion correction	-0.024117659	Eh


Total enthalpy	-1778.95097989	Eh
Final Gibbs free energy	-1779.02237406	Eh

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