THIORIDAZINE_2

Title:	THIORIDAZINE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285766
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C21H27N2S2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

52
THIORIDAZINE_2
C	-2.661194	3.369991	-1.371113
C	-1.791846	2.332463	-1.675735
C	-1.194392	1.602867	-0.655297
C	-1.448562	1.963499	0.668467
C	-2.289889	3.021762	0.969820
C	-2.915912	3.715127	-0.054120
C	0.888586	0.784829	1.166816
C	0.906888	0.512080	-0.205360
C	2.113661	0.230616	-0.823491
H	2.153865	0.039810	-1.887846
C	3.302560	0.193860	-0.087836
C	3.272375	0.482723	1.272904
C	2.068785	0.794060	1.887243
H	-3.126237	3.923687	-2.175917
H	-1.574604	2.108552	-2.711226
H	-2.456284	3.295351	2.003785
H	-3.585177	4.532302	0.177615
H	4.176086	0.476781	1.864025
H	2.048533	1.029982	2.943753
N	-0.331270	0.499764	-0.890657
S	-0.681380	1.009280	1.941013
S	4.746116	-0.220850	-0.989783
C	6.063301	-0.063556	0.215336
H	6.128517	0.951262	0.603296
H	6.979271	-0.287879	-0.327467
H	5.956662	-0.779879	1.027804
C	-0.441406	-0.234882	-2.140224
H	-1.405530	0.012016	-2.575747
H	0.307177	0.069019	-2.877408
C	-0.366761	-1.748217	-1.929487
H	-0.573639	-2.225521	-2.889341
H	0.646289	-2.053950	-1.671347
C	-1.383046	-2.326614	-0.937113
C	-2.799870	-1.818177	-1.191865
H	-1.369959	-3.416507	-1.029601
C	-2.020468	-2.624599	1.469304
C	-3.827456	-2.404665	-0.236275
H	-3.048415	-2.053980	-2.227747
H	-2.819639	-0.728674	-1.102828
C	-3.411512	-2.096707	1.193427
H	-1.678301	-2.350999	2.466139
H	-1.981438	-3.711773	1.376374
H	-4.810909	-1.986045	-0.446144
H	-3.906435	-3.486304	-0.379020
H	-3.433261	-1.017210	1.370014
H	-4.091762	-2.548317	1.915510
N	-1.002057	-2.078794	0.511979
H	-0.977757	-1.056282	0.654251
C	0.335159	-2.615432	0.874154
H	0.350993	-3.684577	0.671941
H	1.112861	-2.110269	0.312986
H	0.498398	-2.437501	1.933790

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.387453
C1	C6	1.385089
C1	H14	1.081921
C2	C3	1.389444
C2	H15	1.081467
C3	N20	1.420285
C3	C4	1.395353
C4	S21	1.765921
C4	C5	1.385123
C5	C6	1.386042
C5	H16	1.082415
C6	H17	1.081384
C7	S21	1.764809
C7	C8	1.399140
C7	C13	1.382740
C8	N20	1.415210
C8	C9	1.384778
C9	C11	1.398578
C9	H10	1.082070
C11	S22	1.751955
C11	C12	1.391390
C12	C13	1.386713
C12	H18	1.079886
C13	H19	1.082720
N20	C27	1.453703
S22	C23	1.792214
C23	H24	1.088403
C23	H26	1.088391
C23	H25	1.088098
C27	C30	1.529760
C27	H29	1.093697
C27	H28	1.086358
C30	C33	1.533683
C30	H31	1.091759
C30	H32	1.089210
C33	C34	1.526695
C33	N47	1.518695
C33	H35	1.093889
C34	C37	1.520873
C34	H39	1.093314
C34	H38	1.091068
C36	C40	1.513202
C36	N47	1.500512
C36	H42	1.091836
C36	H41	1.088860
C37	C40	1.520492
C37	H44	1.093872
C37	H43	1.089251
C40	H45	1.094061
C40	H46	1.089998
N47	C49	1.485698
N47	H48	1.032648
C49	H50	1.088215
C49	H52	1.086800
C49	H51	1.083937

Total SCF energy

	Value	Units
Total Energy	-1722.27715766	Eh
Nuclear Repulsion	2665.92419899	Eh
Electronic Energy	-4388.20135665	Eh
One Electron Energy	-7632.96430719	Eh
Two Electron Energy	3244.76295054	Eh
Potential Energy	-3437.95145070	Eh
Kinetic Energy	1715.67429304	Eh
Virial Ratio	2.00384855
Dispersion correction	-0.033701054	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-10.62318	9.40046	-1.22272
y	-19.71066	17.20108	-2.50958
z	-3.03565	3.19614	0.16049
μ [Debye]			7.10741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1722.27715766	Eh
Final Single Point Energy	-1722.31455705
Nuclear Repulsion	2665.92419899	Eh
Zero point vibrational energy	0.4519679	Eh
Dispersion correction	-0.033701054	Eh


Total enthalpy	-1721.83903878	Eh
Final Gibbs free energy	-1721.91075821	Eh

Report data

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