Hexythiazox_CONF1_water

Title:	Hexythiazox_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343035
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_CONF1_water
Cl	-5.433265	-2.832963	-0.080487
S	-1.180261	2.376505	1.401842
O	1.672041	0.352856	-1.916557
O	1.154605	1.408867	2.059320
N	2.486438	-0.012686	0.164614
N	0.543921	1.250764	-0.165742
C	3.664006	-0.766815	-0.234328
C	4.916100	0.105504	-0.174011
C	3.811216	-2.001348	0.650170
C	6.166611	-0.690104	-0.531165
C	5.062750	-2.792159	0.285953
C	6.311684	-1.922111	0.354379
C	-0.470515	1.781177	-1.086046
C	-1.763357	1.927767	-0.270732
C	1.619249	0.505823	-0.703621
C	-0.030474	3.101456	-1.693008
C	0.375304	1.591210	1.148646
C	-2.651921	0.717106	-0.228809
C	-2.153818	-0.568991	-0.025669
C	-4.023393	0.881501	-0.385842
C	-3.003652	-1.661467	0.014699
C	-4.889539	-0.201274	-0.339443
C	-4.368329	-1.467898	-0.139851
H	3.516705	-1.099412	-1.263127
H	5.016460	0.510220	0.838999
H	4.799297	0.958486	-0.847065
H	2.923310	-2.630070	0.554076
H	3.869360	-1.688520	1.699044
H	7.047954	-0.051122	-0.444263
H	6.112064	-1.002137	-1.579425
H	4.955019	-3.193022	-0.727268
H	5.159780	-3.653050	0.950682
H	7.190859	-2.499360	0.059335
H	6.478160	-1.607378	1.390061
H	-0.641525	1.051309	-1.874902
H	2.403975	0.229381	1.142945
H	-2.329764	2.775074	-0.657354
H	0.909850	2.989882	-2.230263
H	-0.781681	3.448943	-2.401646
H	0.100177	3.869675	-0.929753
H	-1.093871	-0.746008	0.105034
H	-4.431331	1.872015	-0.546143
H	-2.601079	-2.653186	0.169184
H	-5.953623	-0.050809	-0.460515

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	1.732344
S2	C17	1.760846
S2	C14	1.827258
O3	C15	1.223683
O4	C17	1.212389
N5	C7	1.454143
N5	H36	1.011201
N5	C15	1.332179
N6	C17	1.368193
N6	C13	1.468801
N6	C15	1.414419
C7	C8	1.527193
C7	H24	1.091213
C7	C9	1.525804
C8	H25	1.095471
C8	H26	1.092805
C8	C10	1.524575
C9	H27	1.092201
C9	H28	1.096074
C9	C11	1.524590
C10	H30	1.095075
C10	H29	1.092069
C10	C12	1.524164
C11	C12	1.523648
C11	H31	1.094949
C11	H32	1.091977
C12	H33	1.092344
C12	H34	1.095175
C13	C16	1.518280
C13	C14	1.535469
C13	H35	1.088230
C14	H37	1.090056
C14	C18	1.502333
C16	H40	1.090774
C16	H38	1.088715
C16	H39	1.089599
C18	C20	1.390187
C18	C19	1.394065
C19	H41	1.082546
C19	C21	1.384685
C20	C22	1.387358
C20	H42	1.083156
C21	C23	1.386974
C21	H43	1.081405
C22	C23	1.384136
C22	H44	1.081468

Solvation input


CPCM Dielectric	-0.03213751Eh
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	-1779.00220944	Eh
Nuclear Repulsion	2218.78824923	Eh
Electronic Energy	-3997.79045867	Eh
One Electron Energy	-6847.72502593	Eh
Two Electron Energy	2849.93456726	Eh
Potential Energy	-3552.56657201	Eh
Kinetic Energy	1773.56436257	Eh
Virial Ratio	2.00306606
Dispersion correction	-0.022457414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.23436	-47.33764	-0.10328
y	0.76505	-0.08819	0.67686
z	-6.38584	6.01627	-0.36957
μ [Debye]			1.97768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1779.00220944	Eh
Final Single Point Energy	-1779.02466686
CPCM Dielectric	-0.03213751	Eh
Nuclear Repulsion	2218.78824923	Eh
Dispersion correction	-0.022457414	Eh

Report data

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