THIORIDAZINE_1

Title:	THIORIDAZINE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285767
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_1
C	-4.116633	-0.451153	-1.790714
C	-2.825822	-0.702357	-1.352633
C	-2.251564	0.077049	-0.361957
C	-2.956819	1.173608	0.138669
C	-4.249260	1.427471	-0.302018
C	-4.834141	0.603808	-1.249331
C	-0.547328	2.137346	0.714089
C	-0.099437	0.944528	0.148682
C	1.158915	0.882307	-0.413046
H	1.470875	-0.022751	-0.918567
C	2.035410	1.964875	-0.350221
C	1.601572	3.134374	0.264942
C	0.312979	3.223327	0.768710
H	-4.556644	-1.072235	-2.559377
H	-2.252289	-1.504092	-1.796004
H	-4.786292	2.284730	0.083400
H	-5.841163	0.807862	-1.587661
H	2.246891	3.998410	0.331394
H	-0.028992	4.156855	1.197316
N	-0.938000	-0.232032	0.161718
S	-2.201080	2.257261	1.304561
S	3.615969	1.722356	-1.072758
C	4.467204	3.270034	-0.769740
H	3.976435	4.099699	-1.274815
H	5.461494	3.144101	-1.193217
H	4.563961	3.471598	0.295405
C	-1.029366	-0.819863	1.533046
H	-0.225284	-0.396513	2.132382
H	-1.959638	-0.515015	2.013790
C	-0.956225	-2.342991	1.552635
H	-1.043943	-2.663034	2.592791
H	-1.828685	-2.762612	1.050478
C	0.340967	-2.955166	1.016521
C	1.575945	-2.401916	1.720427
H	0.314732	-4.040691	1.145986
C	1.766610	-3.044280	-1.092838
C	2.880453	-2.915964	1.135237
H	1.482889	-2.664184	2.775221
H	1.579655	-1.311018	1.667645
C	2.953036	-2.500337	-0.324576
H	1.731376	-2.667116	-2.114617
H	1.827654	-4.133052	-1.140244
H	3.723910	-2.504874	1.688020
H	2.941314	-4.004723	1.225014
H	3.006693	-1.412404	-0.398563
H	3.850759	-2.886089	-0.808458
N	0.423175	-2.742111	-0.485945
H	0.160157	-1.743612	-0.605140
C	-0.591531	-3.549063	-1.210392
H	-0.389641	-4.603003	-1.033050
H	-1.587733	-3.303221	-0.863560
H	-0.514252	-3.337190	-2.274242

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	1.386078
C1	C6	1.385949
C1	H14	1.081756
C2	C3	1.385166
C2	H15	1.080878
C3	N20	1.447486
C3	C4	1.396586
C4	S21	1.762030
C4	C5	1.388904
C5	C6	1.384886
C5	H16	1.082517
C6	H17	1.081757
C7	S21	1.760094
C7	C8	1.393953
C7	C13	1.386530
C8	N20	1.444871
C8	C9	1.379442
C9	C11	1.394326
C9	H10	1.082590
C11	S22	1.754720
C11	C12	1.390816
C12	C13	1.386422
C12	H18	1.080468
C13	H19	1.082646
N20	C27	1.494802
S22	C23	1.792129
C23	H26	1.088358
C23	H24	1.088255
C23	H25	1.088028
C27	C30	1.525009
C27	H29	1.090621
C27	H28	1.088566
C30	C33	1.531301
C30	H31	1.091809
C30	H32	1.090610
C33	C34	1.525365
C33	N47	1.519722
C33	H35	1.093533
C34	C37	1.519353
C34	H39	1.092180
C34	H38	1.090887
C36	C40	1.514499
C36	N47	1.504807
C36	H42	1.091512
C36	H41	1.089737
C37	C40	1.519562
C37	H44	1.094148
C37	H43	1.089029
C40	H45	1.091765
C40	H46	1.090345
N47	C49	1.485134
N47	H48	1.039416
C49	H50	1.087658
C49	H52	1.087492
C49	H51	1.083120

Total SCF energy

	Value	Units
Total Energy	-1722.25733067	Eh
Nuclear Repulsion	2628.03490073	Eh
Electronic Energy	-4350.29223141	Eh
One Electron Energy	-7557.62402885	Eh
Two Electron Energy	3207.33179744	Eh
Potential Energy	-3437.91343542	Eh
Kinetic Energy	1715.65610474	Eh
Virial Ratio	2.00384764
Dispersion correction	-0.032243941	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.33163	-12.43387	0.89775
y	-25.90151	22.68251	-3.21900
z	-0.34226	0.13122	-0.21105
μ [Debye]			8.51122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1722.25733067	Eh
Final Single Point Energy	-1722.29359297
Nuclear Repulsion	2628.03490073	Eh
Zero point vibrational energy	0.45144797	Eh
Dispersion correction	-0.032243941	Eh


Total enthalpy	-1721.81851197	Eh
Final Gibbs free energy	-1721.89062663	Eh

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