Hexythiazox_CONF4_gas

Title:	Hexythiazox_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343029
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_CONF4_gas
Cl	-5.433426	-2.847528	0.050879
S	-1.302226	2.561181	1.200102
O	1.836168	0.066439	-1.478917
O	0.985723	1.779322	2.200832
N	2.600228	0.277526	0.651387
N	0.572415	1.242645	-0.008863
C	3.819946	-0.505629	0.518775
C	3.555973	-1.982324	0.224130
C	4.820443	0.090564	-0.472139
C	4.861364	-2.772986	0.226511
C	6.120491	-0.709067	-0.465394
C	5.869179	-2.184949	-0.755317
C	-0.350540	1.589624	-1.088693
C	-1.714787	1.853465	-0.432240
C	1.729435	0.481270	-0.344403
C	0.146496	2.795221	-1.871069
C	0.289545	1.793246	1.216443
C	-2.619744	0.660875	-0.307665
C	-2.145575	-0.599943	0.045029
C	-3.981144	0.810401	-0.542659
C	-3.004352	-1.679505	0.153336
C	-4.855617	-0.258790	-0.430898
C	-4.359123	-1.503089	-0.083528
H	4.278637	-0.452385	1.512230
H	3.068488	-2.079460	-0.748293
H	2.866216	-2.384090	0.970651
H	5.013554	1.134080	-0.211019
H	4.390603	0.085588	-1.475652
H	4.660057	-3.818912	-0.014654
H	5.291225	-2.768957	1.234429
H	6.607571	-0.610114	0.511383
H	6.815402	-0.290409	-1.196453
H	6.807110	-2.743463	-0.715023
H	5.486039	-2.293423	-1.775273
H	-0.435688	0.734169	-1.757124
H	2.402774	0.711022	1.541732
H	-2.230278	2.631177	-0.997885
H	0.198399	3.683614	-1.240012
H	1.134356	2.601156	-2.283704
H	-0.524338	3.006385	-2.704255
H	-1.092940	-0.759474	0.237968
H	-4.376391	1.780724	-0.819034
H	-2.621393	-2.654160	0.421909
H	-5.912056	-0.124468	-0.616934

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	1.726183
S2	C17	1.767407
S2	C14	1.826365
O3	C15	1.212682
O4	C17	1.205769
N5	C7	1.455551
N5	H36	1.009763
N5	C15	1.338428
N6	C17	1.372790
N6	C13	1.462284
N6	C15	1.425123
C7	H24	1.095530
C7	C9	1.529167
C7	C8	1.528766
C8	C10	1.526171
C8	H26	1.092920
C8	H25	1.092101
C9	H27	1.092887
C9	H28	1.091708
C9	C11	1.526296
C10	H29	1.092083
C10	H30	1.095762
C10	C12	1.524947
C11	H31	1.095962
C11	C12	1.524940
C11	H32	1.092073
C12	H33	1.092372
C12	H34	1.094931
C13	C16	1.520730
C13	C14	1.536786
C13	H35	1.088969
C14	H37	1.091110
C14	C18	1.502244
C16	H39	1.088024
C16	H38	1.090949
C16	H40	1.090324
C18	C20	1.389601
C18	C19	1.392441
C19	H41	1.081996
C19	C21	1.383721
C20	C22	1.385772
C20	H42	1.083573
C21	C23	1.386590
C21	H43	1.081083
C22	C23	1.383999
C22	H44	1.081071

Total SCF energy

	Value	Units
Total Energy	-1778.98620102	Eh
Nuclear Repulsion	2228.52489690	Eh
Electronic Energy	-4007.51109793	Eh
One Electron Energy	-6867.30428775	Eh
Two Electron Energy	2859.79318983	Eh
Potential Energy	-3552.58879380	Eh
Kinetic Energy	1773.60259278	Eh
Virial Ratio	2.00303541
Dispersion correction	-0.022864206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.85800	-46.79135	0.06665
y	-0.63914	1.03999	0.40085
z	-9.46589	8.97721	-0.48867
μ [Debye]			1.61543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1778.98620102	Eh
Final Single Point Energy	-1779.00906523
Nuclear Repulsion	2228.5248969	Eh
Dispersion correction	-0.022864206	Eh

Report data

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