Hexythiazox_CONF3_gas

Title:	Hexythiazox_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343030
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_gas
Cl	-5.777904	-2.381260	-0.883624
S	-0.881579	1.762647	1.890224
O	1.511682	0.342861	-2.054127
O	1.390547	0.474653	2.082988
N	2.478165	-0.509326	-0.190442
N	0.590255	0.873846	-0.048659
C	3.552671	-1.196048	-0.890112
C	4.708705	-0.248978	-1.223227
C	4.043980	-2.362584	-0.033454
C	5.435124	0.225365	0.030912
C	4.796415	-1.905592	1.215327
C	5.934962	-0.954175	0.859636
C	-0.396069	1.712396	-0.726309
C	-1.607317	1.805144	0.221405
C	1.570430	0.222500	-0.849895
C	0.174660	3.082408	-1.058243
C	0.571581	0.926143	1.321826
C	-2.645433	0.741408	-0.001590
C	-3.892255	1.102285	-0.496245
C	-2.390837	-0.607552	0.230330
C	-4.864528	0.151740	-0.768048
C	-3.347263	-1.569020	-0.042569
C	-4.582296	-1.183680	-0.543060
H	3.138329	-1.589959	-1.819609
H	4.333316	0.594670	-1.805058
H	5.411134	-0.782692	-1.872200
H	4.716008	-2.967078	-0.649554
H	3.203736	-3.008606	0.232746
H	4.762545	0.840541	0.637808
H	6.269199	0.873524	-0.246314
H	5.182203	-2.777806	1.747525
H	4.115848	-1.412824	1.918721
H	6.694791	-1.499461	0.289038
H	6.427582	-0.600265	1.767895
H	-0.701107	1.211344	-1.643527
H	2.484227	-0.470816	0.818771
H	-2.071850	2.784048	0.091970
H	0.449994	3.626920	-0.153967
H	1.054082	2.986193	-1.691343
H	-0.561166	3.674995	-1.602861
H	-4.118630	2.146411	-0.676548
H	-1.439313	-0.926657	0.634249
H	-5.831199	0.449574	-1.149490
H	-3.136817	-2.613859	0.138040

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	1.726169
S2	C14	1.820291
S2	C17	1.770449
O3	C15	1.211657
O4	C17	1.205784
N5	H36	1.009966
N5	C15	1.339564
N5	C7	1.454541
N6	C17	1.371610
N6	C13	1.461236
N6	C15	1.423718
C7	C9	1.528415
C7	H24	1.091242
C7	C8	1.531118
C8	H26	1.095182
C8	H25	1.091415
C8	C10	1.524976
C9	H27	1.093898
C9	H28	1.092802
C9	C11	1.527892
C10	H29	1.095046
C10	H30	1.092083
C10	C12	1.525758
C11	H31	1.092165
C11	H32	1.095790
C11	C12	1.525778
C12	H33	1.095563
C12	H34	1.092182
C13	C16	1.520804
C13	H35	1.088756
C13	C14	1.540742
C14	H37	1.091237
C14	C18	1.502979
C16	H39	1.087868
C16	H40	1.090508
C16	H38	1.090879
C18	C19	1.389058
C18	C20	1.392228
C19	H41	1.083492
C19	C21	1.386624
C20	C22	1.383346
C20	H42	1.081839
C21	C23	1.383337
C21	H43	1.081044
C22	H44	1.081016
C22	C23	1.387186

Total SCF energy

	Value	Units
Total Energy	-1778.98753042	Eh
Nuclear Repulsion	2246.22316267	Eh
Electronic Energy	-4025.21069309	Eh
One Electron Energy	-6902.62306330	Eh
Two Electron Energy	2877.41237021	Eh
Potential Energy	-3552.58775968	Eh
Kinetic Energy	1773.60022926	Eh
Virial Ratio	2.00303749
Dispersion correction	-0.023381052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.67227	-46.57501	0.09726
y	4.17871	-3.66410	0.51461
z	-2.97998	2.85804	-0.12194
μ [Debye]			1.36680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1778.98753042	Eh
Final Single Point Energy	-1779.01091147
Nuclear Repulsion	2246.22316267	Eh
Dispersion correction	-0.023381052	Eh

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