Hexythiazox_CONF3_water

Title:	Hexythiazox_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343034
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21ClN2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
Hexythiazox_CONF3_water
Cl	-5.497052	-2.716860	-0.025576
S	-0.843439	2.087474	1.569930
O	1.503142	0.378854	-2.279100
O	1.492626	0.951692	1.830255
N	2.611973	-0.140646	-0.370678
N	0.644023	1.120880	-0.314669
C	3.713932	-0.866742	-0.989214
C	5.020327	-0.082400	-0.857072
C	3.857236	-2.252700	-0.360315
C	5.507841	-0.011827	0.586872
C	4.341288	-2.190071	1.084916
C	5.644061	-1.404452	1.194714
C	-0.441327	1.794179	-1.039754
C	-1.626899	1.886111	-0.069113
C	1.627301	0.428478	-1.062842
C	-0.004927	3.160837	-1.535714
C	0.633200	1.287669	1.042679
C	-2.569675	0.716132	-0.073836
C	-3.938342	0.950753	-0.001727
C	-2.121530	-0.602313	-0.131347
C	-4.848883	-0.095786	0.016836
C	-3.017392	-1.658196	-0.122601
C	-4.376834	-1.395704	-0.044845
H	3.475927	-0.983788	-2.044707
H	4.893720	0.918965	-1.275090
H	5.776312	-0.584088	-1.468662
H	4.583391	-2.813245	-0.956514
H	2.910775	-2.792822	-0.432427
H	4.813490	0.584125	1.189338
H	6.464963	0.512595	0.625839
H	4.475535	-3.203238	1.469705
H	3.578345	-1.727251	1.720582
H	6.436843	-1.949754	0.671484
H	5.954134	-1.332203	2.239643
H	-0.735946	1.173408	-1.883800
H	2.638066	0.005743	0.629558
H	-2.185748	2.798170	-0.278612
H	0.247325	3.825915	-0.708795
H	0.864625	3.079575	-2.185954
H	-0.809803	3.618986	-2.109744
H	-4.307593	1.967941	0.043410
H	-1.065289	-0.833378	-0.185369
H	-5.909369	0.107941	0.075407
H	-2.654063	-2.675422	-0.172961

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.732257
S2	C17	1.760155
S2	C14	1.827791
O3	C15	1.223586
O4	C17	1.213165
N5	C7	1.457435
N5	H36	1.011228
N5	C15	1.331380
N6	C13	1.468695
N6	C17	1.367600
N6	C15	1.416340
C7	C8	1.529484
C7	C9	1.528702
C7	H24	1.088307
C8	H25	1.092474
C8	H26	1.094188
C8	C10	1.525656
C9	C11	1.525425
C9	H27	1.094059
C9	H28	1.092117
C10	H30	1.092071
C10	H29	1.095558
C10	C12	1.525592
C11	C12	1.525277
C11	H32	1.095607
C11	H31	1.092059
C12	H34	1.092356
C12	H33	1.095275
C13	H35	1.088380
C13	C16	1.517951
C13	C14	1.534984
C14	H37	1.089979
C14	C18	1.502564
C16	H38	1.090759
C16	H39	1.088823
C16	H40	1.089604
C18	C19	1.390502
C18	C20	1.393714
C19	C21	1.387326
C19	H41	1.083077
C20	H42	1.082568
C20	C22	1.384751
C21	C23	1.384349
C21	H43	1.081465
C22	H44	1.081338
C22	C23	1.386734

Solvation input


CPCM Dielectric	-0.03170896Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1779.00032721	Eh
Nuclear Repulsion	2247.95336185	Eh
Electronic Energy	-4026.95368906	Eh
One Electron Energy	-6906.08156892	Eh
Two Electron Energy	2879.12787986	Eh
Potential Energy	-3552.56048107	Eh
Kinetic Energy	1773.56015386	Eh
Virial Ratio	2.00306737
Dispersion correction	-0.023323782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.45913	-44.51741	-0.05828
y	3.26139	-2.39816	0.86323
z	-4.70570	4.47752	-0.22818
μ [Debye]			2.27435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1779.00032721	Eh
Final Single Point Energy	-1779.02365099
CPCM Dielectric	-0.03170896	Eh
Nuclear Repulsion	2247.95336185	Eh
Dispersion correction	-0.023323782	Eh

Report data

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