THIORIDAZINE_3

Title:	THIORIDAZINE_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285765
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_3
C	4.872345	-0.500788	-1.490380
C	3.547868	-0.152758	-1.704674
C	2.616654	-0.239876	-0.675187
C	3.036671	-0.734450	0.559323
C	4.354269	-1.117410	0.759805
C	5.282297	-0.980356	-0.258214
C	0.452154	-1.263171	0.972115
C	0.264839	-0.718377	-0.306994
C	-0.925900	-0.999230	-0.974504
H	-1.064401	-0.685570	-2.001704
C	-1.957113	-1.722384	-0.363520
C	-1.753979	-2.255320	0.900569
C	-0.537357	-2.048026	1.537696
H	5.580563	-0.412050	-2.303376
H	3.252444	0.174568	-2.691610
H	4.648850	-1.515738	1.722333
H	6.313127	-1.262209	-0.093072
H	-2.517614	-2.836103	1.396549
H	-0.368803	-2.478678	2.517033
N	1.250717	0.115146	-0.855722
S	1.888962	-0.844094	1.891950
S	-3.443891	-1.850124	-1.290133
C	-4.479980	-2.920641	-0.293280
H	-4.019004	-3.897221	-0.159317
H	-5.401198	-3.044834	-0.858798
H	-4.718107	-2.473981	0.670042
C	0.883272	1.147812	-1.805048
H	1.700294	1.295712	-2.504094
H	0.056676	0.809203	-2.427710
C	0.583912	2.543354	-1.220527
H	1.506809	2.938936	-0.793712
H	0.354015	3.188655	-2.071439
C	-0.484410	2.722128	-0.129199
C	0.057721	2.420140	1.265116
H	-0.830041	3.759837	-0.156266
C	-2.759014	2.012979	0.687305
C	-0.988830	2.512886	2.364902
H	0.864922	3.130834	1.444910
H	0.521620	1.433327	1.276371
C	-2.175784	1.623440	2.027832
H	-3.581527	1.361577	0.392828
H	-3.114867	3.044985	0.690850
H	-0.546168	2.214626	3.314481
H	-1.326178	3.546969	2.484491
H	-1.872200	0.571855	2.003014
H	-2.964300	1.706943	2.775767
N	-1.736835	1.914884	-0.406967
H	-1.458739	0.923158	-0.443591
C	-2.365650	2.250190	-1.707399
H	-2.703384	3.283865	-1.677424
H	-1.651456	2.124199	-2.513779
H	-3.213005	1.586605	-1.864785

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	1.386105
C1	C6	1.384297
C1	H14	1.081855
C2	C3	1.390896
C2	H15	1.080953
C3	N20	1.422820
C3	C4	1.394644
C4	S21	1.762144
C4	C5	1.386692
C5	C6	1.384335
C5	H16	1.082545
C6	H17	1.081353
C7	S21	1.756741
C7	C8	1.402857
C7	C13	1.383839
C8	N20	1.402790
C8	C9	1.393667
C9	C11	1.399876
C9	H10	1.082915
C11	S22	1.756541
C11	C12	1.386797
C12	C13	1.388910
C12	H18	1.080020
C13	H19	1.083039
N20	C27	1.450046
S22	C23	1.792541
C23	H26	1.088209
C23	H24	1.088188
C23	H25	1.088061
C27	C30	1.542342
C27	H29	1.088864
C27	H28	1.085387
C30	C33	1.537618
C30	H32	1.092391
C30	H31	1.091052
C33	C34	1.526177
C33	N47	1.515707
C33	H35	1.094090
C34	C37	1.520987
C34	H39	1.090472
C34	H38	1.090406
C36	C40	1.512915
C36	N47	1.500634
C36	H42	1.091641
C36	H41	1.089756
C37	C40	1.521049
C37	H44	1.094273
C37	H43	1.089316
C40	H45	1.094811
C40	H46	1.090017
N47	C49	1.482890
N47	H48	1.030630
C49	H50	1.087863
C49	H52	1.087716
C49	H51	1.084525

Total SCF energy

	Value	Units
Total Energy	-1722.26271405	Eh
Nuclear Repulsion	2684.31287337	Eh
Electronic Energy	-4406.57558743	Eh
One Electron Energy	-7669.52387828	Eh
Two Electron Energy	3262.94829086	Eh
Potential Energy	-3437.92581710	Eh
Kinetic Energy	1715.66310304	Eh
Virial Ratio	2.00384668
Dispersion correction	-0.034761024	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-16.64459	14.35004	-2.29455
y	18.81859	-16.45640	2.36219
z	-1.88076	1.38418	-0.49657
μ [Debye]			8.46518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1722.26271405	Eh
Final Single Point Energy	-1722.30146813
Nuclear Repulsion	2684.31287337	Eh
Zero point vibrational energy	0.45155004	Eh
Dispersion correction	-0.034761024	Eh


Total enthalpy	-1721.82609504	Eh
Final Gibbs free energy	-1721.89845825	Eh

Report data

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