/low-field_CCS Hexythiazox_C12

Title:	/low-field_CCS Hexythiazox_C12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495166
Program:	Orca 6.0.1 - RELEASE
Author:	Haack, Alexander: Ieritano, Christian
Formula:	C17H22ClN2O2S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

45
/low-field_CCS Hexythiazox_C12
Cl	4.920475	-2.925716	0.472970
S	0.632046	2.576534	1.338979
O	-1.393599	0.223610	-2.314360
O	-1.827067	1.656018	1.509817
N	-2.791227	0.272885	-0.500357
N	-0.721850	1.341621	-0.498235
C	-3.830928	-0.619576	-1.054310
C	-3.387228	-2.079595	-0.964660
C	-5.147605	-0.397929	-0.286961
C	-3.101663	-2.498885	0.484898
C	-5.361866	-1.421160	0.836408
C	-4.044207	-1.817319	1.493631
C	0.478852	1.814242	-1.219908
C	1.548857	2.014731	-0.124881
C	-1.677735	0.596596	-1.090621
C	0.176329	3.072596	-2.015967
C	-0.839462	1.799916	0.837055
C	2.396800	0.785095	0.108614
C	1.978943	-0.280152	0.898015
C	3.614730	0.688456	-0.555728
C	2.750333	-1.423873	1.011380
C	4.396657	-0.448772	-0.449586
C	3.956110	-1.505048	0.332048
H	-3.988842	-0.318650	-2.095058
H	-2.513795	-2.277643	-1.591922
H	-4.197581	-2.678259	-1.384545
H	-5.970078	-0.449818	-0.999836
H	-5.159827	0.619326	0.110799
H	-2.062805	-2.278947	0.738819
H	-3.202023	-3.582160	0.550849
H	-5.846661	-2.314168	0.435122
H	-6.051218	-1.007189	1.571363
H	-4.227509	-2.481971	2.336710
H	-3.569290	-0.928971	1.922595
H	0.811999	1.015103	-1.877965
H	-2.888075	0.649171	0.442615
H	2.189803	2.841688	-0.426692
H	1.064552	3.377657	-2.567958
H	-0.618299	2.894377	-2.739434
H	-0.122738	3.892827	-1.362537
H	1.056432	-0.221078	1.462746
H	3.968227	1.513515	-1.163548
H	2.427298	-2.246444	1.634359
H	5.346018	-0.515128	-0.962663
H	-2.093418	-0.315061	-2.698945

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	1.722834
S2	C14	1.816329
S2	C17	1.737930
O3	C15	1.310492
O3	H45	0.963233
O4	C17	1.203611
N5	H36	1.019886
N5	C7	1.477947
N5	C15	1.301178
N6	C17	1.416639
N6	C13	1.478468
N6	C15	1.348962
C7	H24	1.094829
C7	C9	1.539997
C7	C8	1.528582
C8	H25	1.093419
C8	C10	1.535764
C8	H26	1.091501
C9	H28	1.092323
C9	H27	1.089654
C9	C11	1.534558
C10	H30	1.089911
C10	C12	1.539631
C10	H29	1.091822
C11	H32	1.089375
C11	C12	1.524831
C11	H31	1.092483
C12	H34	1.094860
C12	H33	1.089102
C13	C16	1.519436
C13	C14	1.544082
C13	H35	1.087497
C14	H37	1.088926
C14	C18	1.511798
C16	H38	1.089356
C16	H40	1.090500
C16	H39	1.089312
C18	C20	1.390699
C18	C19	1.390147
C19	H41	1.083253
C19	C21	1.384194
C20	C22	1.384183
C20	H42	1.084033
C21	C23	1.386355
C21	H43	1.081239
C22	C23	1.385912
C22	H44	1.081174

Total SCF energy

	Value	Units
Total Energy	-1779.33206556065920	Eh
Nuclear Repulsion	2302.51678214985304	Eh
Electronic Energy	-4081.84885029814359	Eh
One Electron Energy	-6991.17495478942692	Eh
Two Electron Energy	2909.32610449128333	Eh
Potential Energy	-3553.27790973839001	Eh
Kinetic Energy	1773.94584417773058	Eh
Virial Ratio	2.00303629414652

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-39.307264767	36.717797803	-2.589466964
y	-0.955291838	1.608400160	0.653108322
z	-8.981691264	6.829038005	-2.152653258
μ [Debye]			8.718702714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1779.33206556	Eh
Dispersion correction	-0.02455618	Eh
Final Single Point Energy	-1779.36043821	Eh
Nuclear Repulsion	2302.51678215	Eh
Zero point vibrational energy	0.37823395	Eh


Total enthalpy	-1778.95978025	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0334322	Eh
Rotational entropy	0.01690061	Eh
Translational entropy	0.02066114	Eh
Final entropy	0.07099395	Eh
Final Gibbs free energy	-1779.03077419	Eh

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