/low-field_CCS Hexythiazox_C1

Title:	/low-field_CCS Hexythiazox_C1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495165
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_C1
Cl	5.788429	-2.260047	-0.511096
S	0.689454	1.998989	1.783805
O	-1.377738	0.010646	-2.060476
O	-1.539900	0.618037	1.995785
N	-2.484921	-0.573159	-0.142076
N	-0.648594	0.859647	-0.125425
C	-3.489612	-1.448920	-0.775984
C	-4.028984	-2.404593	0.288242
C	-4.614250	-0.624136	-1.410960
C	-4.888510	-1.689231	1.329832
C	-5.462628	0.090652	-0.361179
C	-6.010271	-0.889404	0.672937
C	0.350791	1.673599	-0.850297
C	1.497560	1.895036	0.160207
C	-1.543883	0.076717	-0.762199
C	-0.265249	2.965592	-1.360848
C	-0.678397	1.054918	1.277585
C	2.582745	0.846607	0.072752
C	3.708166	1.125624	-0.695132
C	2.471380	-0.405072	0.667061
C	4.698064	0.176069	-0.880583
C	3.453137	-1.364246	0.488376
C	4.562352	-1.070151	-0.289671
H	-2.970286	-2.044399	-1.534884
H	-3.201175	-2.940886	0.755812
H	-4.633046	-3.151765	-0.230754
H	-5.237290	-1.314839	-1.984529
H	-4.212360	0.097101	-2.129578
H	-4.274203	-1.022260	1.946153
H	-5.296690	-2.427928	2.019561
H	-6.276993	0.619024	-0.856960
H	-4.863399	0.857512	0.141132
H	-6.708279	-1.577390	0.186053
H	-6.581436	-0.352763	1.430601
H	0.734595	1.078387	-1.675615
H	-2.521653	-0.397511	0.862060
H	1.930629	2.875303	-0.032956
H	-1.100781	2.762644	-2.029469
H	-0.618156	3.587981	-0.537778
H	0.479626	3.527592	-1.922974
H	3.823636	2.100758	-1.154372
H	1.628102	-0.641334	1.304607
H	5.574240	0.401150	-1.472683
H	3.368273	-2.333512	0.959900
H	-2.041507	-0.545524	-2.482185

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	1.722831
S2	C14	1.816566
S2	C17	1.737396
O3	C15	1.310531
O3	H45	0.963199
O4	C17	1.203688
N5	H36	1.020044
N5	C15	1.300940
N5	C7	1.475873
N6	C17	1.416847
N6	C13	1.478759
N6	C15	1.349075
C7	C9	1.532408
C7	C8	1.528663
C7	H24	1.095547
C8	C10	1.528214
C8	H25	1.091558
C8	H26	1.092023
C9	H28	1.094582
C9	C11	1.527320
C9	H27	1.092809
C10	H29	1.096392
C10	C12	1.526297
C10	H30	1.089959
C11	H31	1.090030
C11	H32	1.095201
C11	C12	1.526374
C12	H33	1.094347
C12	H34	1.090077
C13	H35	1.087535
C13	C16	1.519675
C13	C14	1.544420
C14	H37	1.088937
C14	C18	1.511449
C16	H38	1.089200
C16	H40	1.089343
C16	H39	1.090576
C18	C20	1.390074
C18	C19	1.390708
C19	H41	1.084030
C19	C21	1.384177
C20	C22	1.384121
C20	H42	1.083237
C21	H43	1.081170
C21	C23	1.385878
C22	H44	1.081209
C22	C23	1.386437

Total SCF energy

	Value	Units
Total Energy	-1779.34214165224262	Eh
Nuclear Repulsion	2282.24000157064484	Eh
Electronic Energy	-4061.58213861059585	Eh
One Electron Energy	-6950.69614681551229	Eh
Two Electron Energy	2889.11400820491644	Eh
Potential Energy	-3553.28487893878764	Eh
Kinetic Energy	1773.94273728654503	Eh
Virial Ratio	2.00304373092333

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-48.267689060	45.407278884	-2.860410175
y	2.343612101	-1.948935291	0.394676810
z	-7.099453571	5.388586792	-1.710866779
μ [Debye]			8.531048592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1779.34214165	Eh
Dispersion correction	-0.02400823	Eh
Final Single Point Energy	-1779.36997722	Eh
Nuclear Repulsion	2282.24000157	Eh
Zero point vibrational energy	0.37833487	Eh


Total enthalpy	-1778.96942316	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03291617	Eh
Rotational entropy	0.01693074	Eh
Translational entropy	0.02066114	Eh
Final entropy	0.07050805	Eh
Final Gibbs free energy	-1779.03993121	Eh

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